============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 11 1.000 62.647 87.881 87.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sqqI1 MET 1 HA 0.00 -0.03 0.06 -0.75 4.52 3.80 1sqqI1 MET 1 HB2 -0.00 -0.02 0.05 -0.04 2.15 2.14 1sqqI1 MET 1 HB3 -0.00 -0.01 0.05 -0.04 2.03 2.03 1sqqI1 MET 1 HG2 0.00 -0.01 0.04 -0.04 2.63 2.62 1sqqI1 MET 1 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.54 1sqqI1 MET 1 HE3 0.00 0.01 0.06 -0.04 2.10 2.12 1sqqI1 LEU 2 H 0.00 0.16 -0.01 -0.55 8.37 7.97 1sqqI1 LEU 2 HA 0.00 0.03 -0.27 -0.75 4.35 3.36 1sqqI1 LEU 2 HB2 0.00 -0.01 0.18 -0.04 1.64 1.77 1sqqI1 LEU 2 HB3 0.00 -0.04 0.02 -0.04 1.64 1.57 1sqqI1 LEU 2 HG 0.00 0.08 -0.00 -0.04 1.64 1.68 1sqqI1 LEU 2 HD13 0.00 -0.00 0.05 -0.04 0.93 0.94 1sqqI1 LEU 2 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1sqqI1 SER 3 H 0.00 0.31 0.02 -0.55 8.46 8.25 1sqqI1 SER 3 HA 0.01 0.03 0.11 -0.75 4.49 3.88 1sqqI1 SER 3 HB2 0.01 0.16 0.15 -0.04 3.95 4.23 1sqqI1 SER 3 HB3 0.01 0.09 -0.01 -0.04 3.93 3.97 1sqqI1 VAL 4 H 0.01 0.15 0.01 -0.55 8.24 7.86 1sqqI1 VAL 4 HA 0.00 0.06 -0.07 -0.75 4.13 3.37 1sqqI1 VAL 4 HB 0.01 -0.03 0.10 -0.04 2.12 2.16 1sqqI1 VAL 4 HG13 0.00 0.02 -0.14 -0.04 0.97 0.81 1sqqI1 VAL 4 HG23 0.00 0.01 -0.01 -0.04 0.95 0.92 1sqqI1 ALA 5 H 0.02 0.03 0.06 -0.55 8.40 7.96 1sqqI1 ALA 5 HA 0.02 0.14 0.65 -0.75 4.34 4.39 1sqqI1 ALA 5 HB3 0.04 -0.00 0.06 -0.04 1.41 1.47 1sqqI1 ALA 6 H 0.02 0.06 -0.05 -0.55 8.40 7.88 1sqqI1 ALA 6 HA 0.01 -0.03 0.09 -0.75 4.34 3.65 1sqqI1 ALA 6 HB3 0.01 -0.00 0.10 -0.04 1.41 1.48 1sqqI1 ARG 7 H 0.00 0.37 -0.45 -0.55 8.46 7.83 1sqqI1 ARG 7 HA -0.00 0.08 0.40 -0.75 4.34 4.06 1sqqI1 ARG 7 HB2 -0.00 -0.12 -0.09 -0.04 1.90 1.65 1sqqI1 ARG 7 HB3 -0.01 0.08 -0.16 -0.04 1.80 1.68 1sqqI1 ARG 7 HG2 -0.01 -0.05 -0.04 -0.04 1.67 1.53 1sqqI1 ARG 7 HG3 -0.00 0.01 0.09 -0.04 1.67 1.72 1sqqI1 ARG 7 HD2 -0.00 0.19 0.07 -0.04 3.22 3.44 1sqqI1 ARG 7 HD3 -0.00 -0.13 -0.08 -0.04 3.22 2.97 1sqqI1 SER 8 H -0.01 0.47 0.23 -0.55 8.46 8.60 1sqqI1 SER 8 HA 0.00 -0.10 0.15 -0.75 4.49 3.79 1sqqI1 SER 8 HB2 -0.00 0.04 -0.71 -0.04 3.95 3.24 1sqqI1 SER 8 HB3 -0.00 0.04 -0.12 -0.04 3.93 3.81 1sqqI1 GLY 9 H -0.02 0.01 0.02 -0.55 8.43 7.90 1sqqI1 GLY 9 HA2 -0.08 0.24 0.60 -0.51 4.01 4.26 1sqqI1 GLY 9 HA3 -0.06 0.15 -0.08 -0.51 4.01 3.52 1sqqI1 PRO 10 HA -0.22 0.07 0.50 -0.51 4.44 4.28 1sqqI1 PRO 10 HB2 -0.02 0.08 -0.10 -0.04 2.28 2.19 1sqqI1 PRO 10 HB3 -0.06 0.02 0.07 -0.04 2.02 2.01 1sqqI1 PRO 10 HG2 -0.01 -0.05 0.04 -0.04 2.03 1.97 1sqqI1 PRO 10 HG3 -0.02 0.10 0.02 -0.04 2.03 2.09 1sqqI1 PRO 10 HD2 -0.03 0.18 0.36 -0.04 3.68 4.15 1sqqI1 PRO 10 HD3 -0.04 0.17 0.12 -0.04 3.65 3.85 1sqqI1 PHE 11 H -0.08 0.10 0.16 -0.55 8.34 7.97 1sqqI1 PHE 11 HA 0.00 0.02 0.40 -0.75 4.62 4.29 1sqqI1 PHE 11 HB2 0.00 0.02 0.17 -0.04 3.15 3.31 1sqqI1 PHE 11 HB3 0.00 0.05 0.08 -0.04 3.06 3.15 1sqqI1 PHE 11 HD2 0.00 0.02 0.07 -0.04 7.28 7.33 1sqqI1 PHE 11 HE2 0.00 -0.29 -0.02 -0.04 7.38 7.03 1sqqI1 PHE 11 HZ 0.00 0.10 -0.10 -0.04 7.32 7.28 1sqqI1 ALA 12 H 0.29 0.08 0.18 -0.55 8.40 8.41 1sqqI1 ALA 12 HA 0.07 0.17 0.24 -0.75 4.34 4.07 1sqqI1 ALA 12 HB3 0.06 0.01 0.15 -0.04 1.41 1.59 1sqqI1 PRO 13 HA -0.06 0.38 0.82 -0.51 4.44 5.07 1sqqI1 PRO 13 HB2 -0.02 0.00 -0.31 -0.04 2.28 1.91 1sqqI1 PRO 13 HB3 -0.06 0.03 0.09 -0.04 2.02 2.05 1sqqI1 PRO 13 HG2 0.01 0.02 0.04 -0.04 2.03 2.05 1sqqI1 PRO 13 HG3 -0.00 0.03 0.00 -0.04 2.03 2.02 1sqqI1 PRO 13 HD2 0.06 0.12 -0.06 -0.04 3.68 3.76 1sqqI1 PRO 13 HD3 -0.01 0.07 -0.09 -0.04 3.65 3.58 1sqqI1 VAL 14 H -0.03 0.54 0.20 -0.55 8.24 8.39 1sqqI1 VAL 14 HA -0.01 0.10 0.60 -0.75 4.13 4.08 1sqqI1 VAL 14 HB -0.02 -0.05 0.13 -0.04 2.12 2.14 1sqqI1 VAL 14 HG13 -0.00 0.03 -0.03 -0.04 0.97 0.92 1sqqI1 VAL 14 HG23 -0.01 0.03 -0.27 -0.04 0.95 0.66 1sqqI1 LEU 15 H -0.01 0.15 0.16 -0.55 8.37 8.13 1sqqI1 LEU 15 HA -0.01 0.14 0.58 -0.75 4.35 4.30 1sqqI1 LEU 15 HB2 -0.01 -0.02 0.05 -0.04 1.64 1.62 1sqqI1 LEU 15 HB3 -0.01 0.01 -0.22 -0.04 1.64 1.38 1sqqI1 LEU 15 HG -0.01 -0.00 -0.00 -0.04 1.64 1.59 1sqqI1 LEU 15 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 1sqqI1 LEU 15 HD23 -0.02 0.01 0.08 -0.04 0.89 0.93 1sqqI1 SER 16 H -0.01 0.32 0.05 -0.55 8.46 8.28 1sqqI1 SER 16 HA -0.00 0.07 0.71 -0.75 4.49 4.52 1sqqI1 SER 16 HB2 -0.01 0.04 -0.63 -0.04 3.95 3.31 1sqqI1 SER 16 HB3 -0.01 0.08 -0.37 -0.04 3.93 3.59 1sqqI1 ALA 17 H -0.00 0.11 0.09 -0.55 8.40 8.05 1sqqI1 ALA 17 HA -0.00 0.09 0.62 -0.75 4.34 4.30 1sqqI1 ALA 17 HB3 -0.00 -0.01 0.13 -0.04 1.41 1.49 1sqqI1 THR 18 H -0.00 -0.06 -0.18 -0.55 8.28 7.49 1sqqI1 THR 18 HA -0.00 0.13 -0.09 -0.75 4.39 3.67 1sqqI1 THR 18 HB -0.00 0.02 -0.02 -0.04 4.32 4.27 1sqqI1 THR 18 HG23 -0.00 -0.04 0.12 -0.04 1.22 1.25 1sqqI1 SER 19 H -0.00 -0.03 0.09 -0.55 8.46 7.97 1sqqI1 SER 19 HA -0.01 0.16 0.65 -0.75 4.49 4.54 1sqqI1 SER 19 HB2 -0.01 -0.13 0.21 -0.04 3.95 3.98 1sqqI1 SER 19 HB3 -0.00 0.28 0.21 -0.04 3.93 4.37 1sqqI1 ARG 20 H -0.01 0.15 0.11 -0.55 8.46 8.16 1sqqI1 ARG 20 HA -0.01 0.15 0.30 -0.75 4.34 4.02 1sqqI1 ARG 20 HB2 -0.01 0.11 0.00 -0.04 1.90 1.96 1sqqI1 ARG 20 HB3 -0.01 -0.04 0.08 -0.04 1.80 1.78 1sqqI1 ARG 20 HG2 -0.01 0.10 -0.14 -0.04 1.67 1.58 1sqqI1 ARG 20 HG3 -0.01 -0.07 0.03 -0.04 1.67 1.59 1sqqI1 ARG 20 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.10 1sqqI1 ARG 20 HD3 -0.01 -0.16 0.06 -0.04 3.22 3.07 1sqqI1 GLY 21 H -0.02 0.07 0.14 -0.55 8.43 8.08 1sqqI1 GLY 21 HA2 -0.02 0.21 0.59 -0.51 4.01 4.28 1sqqI1 GLY 21 HA3 -0.03 -0.04 0.39 -0.51 4.01 3.83 1sqqI1 VAL 22 H -0.03 0.47 0.43 -0.55 8.24 8.56 1sqqI1 VAL 22 HA -0.05 0.15 0.86 -0.75 4.13 4.33 1sqqI1 VAL 22 HB -0.03 -0.06 0.12 -0.04 2.12 2.11 1sqqI1 VAL 22 HG13 -0.03 0.04 0.11 -0.04 0.97 1.05 1sqqI1 VAL 22 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.88 1sqqI1 ALA 23 H -0.11 0.23 0.21 -0.55 8.40 8.18 1sqqI1 ALA 23 HA -0.18 0.24 0.28 -0.75 4.34 3.93 1sqqI1 ALA 23 HB3 -0.45 -0.02 0.05 -0.04 1.41 0.95 1sqqI1 GLY 24 H -0.78 -0.01 0.01 -0.55 8.43 7.11 1sqqI1 GLY 24 HA2 0.07 0.18 -0.06 -0.51 4.01 3.70 1sqqI1 GLY 24 HA3 0.42 -0.26 0.36 -0.51 4.01 4.01 1sqqI1 ALA 25 H 0.85 0.03 0.07 -0.55 8.40 8.81 1sqqI1 ALA 25 HA 0.12 0.14 -0.33 -0.75 4.34 3.51 1sqqI1 ALA 25 HB3 0.06 -0.11 -0.15 -0.04 1.41 1.17 1sqqI1 LEU 26 H -0.09 0.29 0.08 -0.55 8.37 8.11 1sqqI1 LEU 26 HA 0.00 0.34 0.99 -0.75 4.35 4.94 1sqqI1 LEU 26 HB2 -0.01 -0.16 -0.73 -0.04 1.64 0.71 1sqqI1 LEU 26 HB3 -0.01 0.04 -0.06 -0.04 1.64 1.57 1sqqI1 LEU 26 HG 0.03 0.26 -0.12 -0.04 1.64 1.76 1sqqI1 LEU 26 HD13 0.02 -0.05 -0.25 -0.04 0.93 0.61 1sqqI1 LEU 26 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1sqqI1 ARG 27 H -0.10 0.04 0.11 -0.55 8.46 7.96 1sqqI1 ARG 27 HA -0.03 0.14 0.32 -0.75 4.34 4.02 1sqqI1 ARG 27 HB2 0.02 0.17 -0.22 -0.04 1.90 1.84 1sqqI1 ARG 27 HB3 -0.07 0.01 0.04 -0.04 1.80 1.74 1sqqI1 ARG 27 HG2 -0.04 -0.04 -0.14 -0.04 1.67 1.41 1sqqI1 ARG 27 HG3 -0.02 -0.09 -0.48 -0.04 1.67 1.03 1sqqI1 ARG 27 HD2 0.14 0.29 -0.11 -0.04 3.22 3.50 1sqqI1 ARG 27 HD3 0.12 -0.02 -0.32 -0.04 3.22 2.95 1sqqI1 PRO 28 HA 0.02 -0.05 0.69 -0.51 4.44 4.58 1sqqI1 PRO 28 HB2 0.01 0.17 -0.35 -0.04 2.28 2.06 1sqqI1 PRO 28 HB3 0.01 -0.03 -0.06 -0.04 2.02 1.90 1sqqI1 PRO 28 HG2 0.00 0.05 0.05 -0.04 2.03 2.09 1sqqI1 PRO 28 HG3 -0.00 0.06 -0.00 -0.04 2.03 2.05 1sqqI1 PRO 28 HD2 -0.01 0.08 0.14 -0.04 3.68 3.85 1sqqI1 PRO 28 HD3 -0.01 0.18 -0.10 -0.04 3.65 3.68 1sqqI1 LEU 29 H 0.03 0.19 -0.01 -0.55 8.37 8.03 1sqqI1 LEU 29 HA 0.02 0.16 -0.24 -0.75 4.35 3.53 1sqqI1 LEU 29 HB2 0.03 0.04 0.14 -0.04 1.64 1.81 1sqqI1 LEU 29 HB3 0.02 -0.00 0.13 -0.04 1.64 1.74 1sqqI1 LEU 29 HG 0.01 -0.05 -0.20 -0.04 1.64 1.36 1sqqI1 LEU 29 HD13 0.02 0.02 -0.02 -0.04 0.93 0.91 1sqqI1 LEU 29 HD23 0.01 0.01 -0.03 -0.04 0.89 0.85 1sqqI1 VAL 30 H 0.01 0.12 0.23 -0.55 8.24 8.05 1sqqI1 VAL 30 HA 0.01 0.04 0.11 -0.75 4.13 3.54 1sqqI1 VAL 30 HB 0.01 0.04 0.08 -0.04 2.12 2.21 1sqqI1 VAL 30 HG13 0.01 0.02 0.07 -0.04 0.97 1.03 1sqqI1 VAL 30 HG23 0.02 0.01 0.20 -0.04 0.95 1.14 1sqqI1 GLN 31 H 0.01 0.12 0.24 -0.55 8.47 8.28 1sqqI1 GLN 31 HA 0.01 0.09 0.66 -0.75 4.36 4.36 1sqqI1 GLN 31 HB2 0.00 0.04 0.18 -0.04 2.15 2.33 1sqqI1 GLN 31 HB3 0.00 0.02 0.21 -0.04 2.02 2.21 1sqqI1 GLN 31 HG2 0.00 0.03 0.06 -0.04 2.40 2.45 1sqqI1 GLN 31 HG3 0.00 -0.08 0.07 -0.04 2.39 2.35 1sqqI1 GLN 31 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 1sqqI1 GLN 31 HE22 0.00 0.00 0.03 -0.04 7.69 7.68 1sqqI1 ALA 32 H 0.01 0.14 -0.81 -0.55 8.40 7.19 1sqqI1 ALA 32 HA 0.01 0.11 0.74 -0.75 4.34 4.44 1sqqI1 ALA 32 HB3 0.01 0.07 0.04 -0.04 1.41 1.48 1sqqI1 ALA 33 H 0.01 0.11 0.07 -0.55 8.40 8.04 1sqqI1 ALA 33 HA 0.01 0.21 0.72 -0.75 4.34 4.52 1sqqI1 ALA 33 HB3 0.01 -0.00 0.15 -0.04 1.41 1.52 1sqqI1 VAL 34 H 0.00 0.49 -0.17 -0.55 8.24 8.02 1sqqI1 VAL 34 HA 0.00 0.09 -0.11 -0.75 4.13 3.36 1sqqI1 VAL 34 HB 0.00 -0.04 -0.13 -0.04 2.12 1.92 1sqqI1 VAL 34 HG13 0.00 0.01 -0.15 -0.04 0.97 0.79 1sqqI1 VAL 34 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.81 1sqqI1 PRO 35 HA 0.00 0.14 -0.19 -0.51 4.44 3.88 1sqqI1 PRO 35 HB2 0.00 0.04 -0.09 -0.04 2.28 2.20 1sqqI1 PRO 35 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1sqqI1 PRO 35 HG2 0.00 0.07 0.07 -0.04 2.03 2.13 1sqqI1 PRO 35 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 1sqqI1 PRO 35 HD2 0.00 0.14 0.16 -0.04 3.68 3.95 1sqqI1 PRO 35 HD3 0.00 0.12 -0.21 -0.04 3.65 3.53 1sqqI1 ALA 36 H 0.00 0.25 0.04 -0.55 8.40 8.15 1sqqI1 ALA 36 HA 0.00 0.13 -0.24 -0.75 4.34 3.47 1sqqI1 ALA 36 HB3 0.00 0.03 -0.18 -0.04 1.41 1.22 1sqqI1 THR 37 H 0.00 0.13 -0.00 -0.55 8.28 7.86 1sqqI1 THR 37 HA 0.00 -0.01 0.16 -0.75 4.39 3.79 1sqqI1 THR 37 HB 0.00 0.09 0.26 -0.04 4.32 4.63 1sqqI1 THR 37 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21 1sqqI1 SER 38 H 0.00 0.09 -0.18 -0.55 8.46 7.83 1sqqI1 SER 38 HA 0.00 0.27 0.67 -0.75 4.49 4.67 1sqqI1 SER 38 HB2 0.01 0.02 0.15 -0.04 3.95 4.08 1sqqI1 SER 38 HB3 0.01 0.03 0.31 -0.04 3.93 4.24 1sqqI1 GLU 39 H 0.00 -0.00 -0.32 -0.55 8.60 7.73 1sqqI1 GLU 39 HA 0.00 0.19 0.19 -0.75 4.29 3.91 1sqqI1 GLU 39 HB2 0.00 0.23 0.13 -0.04 2.09 2.41 1sqqI1 GLU 39 HB3 0.00 -0.03 0.11 -0.04 1.99 2.03 1sqqI1 GLU 39 HG2 0.00 -0.01 -0.05 -0.04 2.34 2.24 1sqqI1 GLU 39 HG3 0.00 -0.03 -0.10 -0.04 2.34 2.17 1sqqI1 SER 40 H 0.00 0.03 -0.07 -0.55 8.46 7.88 1sqqI1 SER 40 HA 0.00 0.07 0.26 -0.75 4.49 4.06 1sqqI1 SER 40 HB2 0.00 0.10 -0.10 -0.04 3.95 3.91 1sqqI1 SER 40 HB3 0.00 0.12 -0.58 -0.04 3.93 3.44 1sqqI1 PRO 41 HA -0.00 0.04 0.27 -0.51 4.44 4.24 1sqqI1 PRO 41 HB2 -0.00 0.08 0.05 -0.04 2.28 2.36 1sqqI1 PRO 41 HB3 -0.00 -0.10 0.07 -0.04 2.02 1.95 1sqqI1 PRO 41 HG2 -0.00 0.07 0.09 -0.04 2.03 2.15 1sqqI1 PRO 41 HG3 -0.00 0.09 0.06 -0.04 2.03 2.14 1sqqI1 PRO 41 HD2 0.00 0.07 0.08 -0.04 3.68 3.79 1sqqI1 PRO 41 HD3 -0.00 0.13 0.01 -0.04 3.65 3.75 1sqqI1 VAL 42 H -0.00 0.25 -0.08 -0.55 8.24 7.86 1sqqI1 VAL 42 HA -0.00 0.06 -0.28 -0.75 4.13 3.14 1sqqI1 VAL 42 HB -0.00 0.02 0.21 -0.04 2.12 2.31 1sqqI1 VAL 42 HG13 -0.00 -0.00 0.06 -0.04 0.97 0.98 1sqqI1 VAL 42 HG23 -0.00 0.05 0.09 -0.04 0.95 1.05 1sqqI1 LEU 43 H -0.00 -0.01 -0.01 -0.55 8.37 7.80 1sqqI1 LEU 43 HA -0.01 0.02 0.25 -0.75 4.35 3.86 1sqqI1 LEU 43 HB2 -0.00 0.14 -0.20 -0.04 1.64 1.54 1sqqI1 LEU 43 HB3 -0.00 -0.00 -0.06 -0.04 1.64 1.53 1sqqI1 LEU 43 HG -0.00 0.06 -0.21 -0.04 1.64 1.44 1sqqI1 LEU 43 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.81 1sqqI1 LEU 43 HD23 -0.01 0.03 0.04 -0.04 0.89 0.91 1sqqI1 ASP 44 H -0.01 0.23 0.18 -0.55 8.40 8.25 1sqqI1 ASP 44 HA -0.00 0.10 0.40 -0.75 4.63 4.38 1sqqI1 ASP 44 HB2 -0.00 -0.03 -0.02 -0.04 2.71 2.61 1sqqI1 ASP 44 HB3 -0.00 0.12 0.16 -0.04 2.70 2.94 1sqqI1 LEU 45 H -0.00 0.11 0.10 -0.55 8.37 8.03 1sqqI1 LEU 45 HA -0.01 -0.03 0.16 -0.75 4.35 3.72 1sqqI1 LEU 45 HB2 -0.01 0.05 0.05 -0.04 1.64 1.70 1sqqI1 LEU 45 HB3 -0.00 0.02 0.01 -0.04 1.64 1.62 1sqqI1 LEU 45 HG -0.00 -0.03 0.12 -0.04 1.64 1.68 1sqqI1 LEU 45 HD13 -0.00 0.01 0.05 -0.04 0.93 0.94 1sqqI1 LEU 45 HD23 -0.00 0.00 0.04 -0.04 0.89 0.89 1sqqI1 LYS 46 H -0.01 0.18 -0.06 -0.55 8.42 7.98 1sqqI1 LYS 46 HA -0.01 0.16 0.16 -0.75 4.32 3.87 1sqqI1 LYS 46 HB2 -0.01 0.17 -0.44 -0.04 1.87 1.55 1sqqI1 LYS 46 HB3 -0.01 -0.12 -0.08 -0.04 1.79 1.54 1sqqI1 LYS 46 HG2 -0.01 0.03 0.04 -0.04 1.46 1.47 1sqqI1 LYS 46 HG3 -0.01 0.06 -0.05 -0.04 1.46 1.41 1sqqI1 LYS 46 HD2 -0.01 -0.14 0.09 -0.04 1.69 1.59 1sqqI1 LYS 46 HD3 -0.01 0.21 0.03 -0.04 1.68 1.87 1sqqI1 LYS 46 HE2 -0.01 0.10 -0.02 -0.04 2.99 3.01 1sqqI1 LYS 46 HE3 -0.01 -0.33 0.07 -0.04 2.99 2.68 1sqqI1 ARG 47 H -0.01 0.27 0.11 -0.55 8.46 8.28 1sqqI1 ARG 47 HA -0.01 0.09 0.15 -0.75 4.34 3.82 1sqqI1 ARG 47 HB2 -0.02 -0.03 -0.21 -0.04 1.90 1.60 1sqqI1 ARG 47 HB3 -0.02 0.05 -0.09 -0.04 1.80 1.70 1sqqI1 ARG 47 HG2 -0.01 -0.06 0.03 -0.04 1.67 1.59 1sqqI1 ARG 47 HG3 -0.02 0.01 -0.02 -0.04 1.67 1.60 1sqqI1 ARG 47 HD2 -0.02 0.16 -0.06 -0.04 3.22 3.26 1sqqI1 ARG 47 HD3 -0.02 -0.04 -0.00 -0.04 3.22 3.12 1sqqI1 SER 48 H -0.01 0.16 0.12 -0.55 8.46 8.18 1sqqI1 SER 48 HA -0.01 0.25 1.10 -0.75 4.49 5.08 1sqqI1 SER 48 HB2 -0.01 0.00 -0.00 -0.04 3.95 3.90 1sqqI1 SER 48 HB3 -0.01 0.00 0.12 -0.04 3.93 4.01 1sqqI1 VAL 49 H -0.01 0.22 0.20 -0.55 8.24 8.10 1sqqI1 VAL 49 HA -0.01 0.23 0.42 -0.75 4.13 4.01 1sqqI1 VAL 49 HB -0.01 -0.00 0.04 -0.04 2.12 2.11 1sqqI1 VAL 49 HG13 -0.01 0.02 -0.05 -0.04 0.97 0.90 1sqqI1 VAL 49 HG23 -0.01 0.03 -0.18 -0.04 0.95 0.75 1sqqI1 LEU 50 H -0.00 0.15 0.11 -0.55 8.37 8.08 1sqqI1 LEU 50 HA -0.00 0.05 0.36 -0.75 4.35 4.00 1sqqI1 LEU 50 HB2 -0.00 0.05 0.05 -0.04 1.64 1.69 1sqqI1 LEU 50 HB3 -0.00 -0.02 0.19 -0.04 1.64 1.76 1sqqI1 LEU 50 HG -0.00 -0.03 0.36 -0.04 1.64 1.92 1sqqI1 LEU 50 HD13 -0.00 0.03 0.01 -0.04 0.93 0.93 1sqqI1 LEU 50 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 1sqqI1 CYS 51 H -0.00 0.50 -0.39 -0.55 8.50 8.06 1sqqI1 CYS 51 HA -0.00 0.01 0.17 -0.75 4.58 4.00 1sqqI1 CYS 51 HB2 -0.01 -0.04 0.06 -0.04 2.97 2.94 1sqqI1 CYS 51 HB3 -0.01 -0.05 -0.35 -0.04 2.97 2.52 1sqqI1 ARG 52 H -0.00 0.19 0.15 -0.55 8.46 8.24 1sqqI1 ARG 52 HA -0.00 0.15 -0.09 -0.75 4.34 3.64 1sqqI1 ARG 52 HB2 -0.00 -0.00 0.01 -0.04 1.90 1.86 1sqqI1 ARG 52 HB3 -0.00 -0.02 -0.15 -0.04 1.80 1.59 1sqqI1 ARG 52 HG2 -0.00 0.05 -0.09 -0.04 1.67 1.58 1sqqI1 ARG 52 HG3 -0.00 -0.01 -0.28 -0.04 1.67 1.33 1sqqI1 ARG 52 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.11 1sqqI1 ARG 52 HD3 -0.00 0.00 -0.04 -0.04 3.22 3.14 1sqqI1 GLU 53 H -0.00 0.07 0.06 -0.55 8.60 8.19 1sqqI1 GLU 53 HA -0.00 -0.01 0.26 -0.75 4.29 3.79 1sqqI1 GLU 53 HB2 -0.00 0.18 -0.07 -0.04 2.09 2.15 1sqqI1 GLU 53 HB3 -0.00 0.01 0.06 -0.04 1.99 2.02 1sqqI1 GLU 53 HG2 -0.00 -0.00 0.04 -0.04 2.34 2.33 1sqqI1 GLU 53 HG3 -0.00 -0.02 0.12 -0.04 2.34 2.40 1sqqI1 SER 54 H -0.00 0.05 0.05 -0.55 8.46 8.01 1sqqI1 SER 54 HA -0.00 0.07 0.70 -0.75 4.49 4.50 1sqqI1 SER 54 HB2 -0.00 0.11 -0.27 -0.04 3.95 3.75 1sqqI1 SER 54 HB3 -0.00 0.05 0.01 -0.04 3.93 3.95 1sqqI1 LEU 55 H -0.00 0.20 0.12 -0.55 8.37 8.14 1sqqI1 LEU 55 HA -0.00 0.17 0.18 -0.75 4.35 3.94 1sqqI1 LEU 55 HB2 -0.00 -0.11 -0.09 -0.04 1.64 1.40 1sqqI1 LEU 55 HB3 -0.00 -0.16 0.12 -0.04 1.64 1.55 1sqqI1 LEU 55 HG -0.00 -0.05 -0.05 -0.04 1.64 1.50 1sqqI1 LEU 55 HD13 -0.00 0.03 0.05 -0.04 0.93 0.97 1sqqI1 LEU 55 HD23 -0.00 0.00 -0.11 -0.04 0.89 0.74 1sqqI1 ARG 56 H -0.00 0.20 0.09 -0.55 8.46 8.20 1sqqI1 ARG 56 HA -0.00 0.10 0.62 -0.75 4.34 4.31 1sqqI1 ARG 56 HB2 -0.00 -0.07 -0.33 -0.04 1.90 1.47 1sqqI1 ARG 56 HB3 -0.00 -0.03 -0.23 -0.04 1.80 1.50 1sqqI1 ARG 56 HG2 -0.00 0.18 -0.03 -0.04 1.67 1.77 1sqqI1 ARG 56 HG3 -0.00 0.00 -0.11 -0.04 1.67 1.52 1sqqI1 ARG 56 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1sqqI1 ARG 56 HD3 -0.00 0.16 -0.03 -0.04 3.22 3.31 1sqqI1 GLY 57 H -0.00 0.16 0.05 -0.55 8.43 8.10 1sqqI1 GLY 57 HA2 -0.00 0.16 0.42 -0.51 4.01 4.07 1sqqI1 GLY 57 HA3 -0.00 0.08 0.16 -0.51 4.01 3.74