============================================================================= 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 61.956 87.726 86.044 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sqvI1 MET 1 HA -0.00 -0.06 0.14 -0.75 4.52 3.84 1sqvI1 MET 1 HB2 -0.00 -0.04 0.06 -0.04 2.15 2.13 1sqvI1 MET 1 HB3 -0.00 -0.03 0.11 -0.04 2.03 2.07 1sqvI1 MET 1 HG2 -0.00 0.14 -0.02 -0.04 2.63 2.71 1sqvI1 MET 1 HG3 -0.00 -0.03 0.02 -0.04 2.56 2.51 1sqvI1 MET 1 HE3 -0.01 0.02 0.05 -0.04 2.10 2.12 1sqvI1 LEU 2 H -0.00 0.03 0.00 -0.55 8.37 7.86 1sqvI1 LEU 2 HA -0.00 0.13 0.38 -0.75 4.35 4.11 1sqvI1 LEU 2 HB2 0.00 -0.02 0.14 -0.04 1.64 1.71 1sqvI1 LEU 2 HB3 -0.00 -0.07 0.14 -0.04 1.64 1.66 1sqvI1 LEU 2 HG -0.00 0.05 0.04 -0.04 1.64 1.68 1sqvI1 LEU 2 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.90 1sqvI1 LEU 2 HD23 -0.00 0.02 -0.16 -0.04 0.89 0.70 1sqvI1 SER 3 H 0.00 0.09 0.07 -0.55 8.46 8.08 1sqvI1 SER 3 HA 0.00 -0.02 0.40 -0.75 4.49 4.11 1sqvI1 SER 3 HB2 0.00 0.00 0.07 -0.04 3.95 3.99 1sqvI1 SER 3 HB3 0.00 0.12 -0.30 -0.04 3.93 3.71 1sqvI1 VAL 4 H -0.00 0.11 -0.27 -0.55 8.24 7.53 1sqvI1 VAL 4 HA -0.01 0.13 0.31 -0.75 4.13 3.81 1sqvI1 VAL 4 HB 0.00 -0.14 -0.05 -0.04 2.12 1.90 1sqvI1 VAL 4 HG13 -0.01 0.03 -0.11 -0.04 0.97 0.84 1sqvI1 VAL 4 HG23 -0.00 -0.00 0.07 -0.04 0.95 0.97 1sqvI1 ALA 5 H 0.01 0.07 -0.18 -0.55 8.40 7.75 1sqvI1 ALA 5 HA 0.02 0.08 0.39 -0.75 4.34 4.08 1sqvI1 ALA 5 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1sqvI1 ALA 6 H 0.00 0.22 -0.10 -0.55 8.40 7.97 1sqvI1 ALA 6 HA -0.01 0.01 0.92 -0.75 4.34 4.51 1sqvI1 ALA 6 HB3 0.00 0.00 0.12 -0.04 1.41 1.49 1sqvI1 ARG 7 H -0.01 0.20 -0.47 -0.55 8.46 7.63 1sqvI1 ARG 7 HA -0.01 0.15 0.22 -0.75 4.34 3.94 1sqvI1 ARG 7 HB2 -0.01 -0.11 0.20 -0.04 1.90 1.94 1sqvI1 ARG 7 HB3 -0.02 -0.01 -0.08 -0.04 1.80 1.65 1sqvI1 ARG 7 HG2 -0.02 -0.04 0.06 -0.04 1.67 1.63 1sqvI1 ARG 7 HG3 -0.01 0.08 0.11 -0.04 1.67 1.82 1sqvI1 ARG 7 HD2 -0.01 -0.18 0.02 -0.04 3.22 3.01 1sqvI1 ARG 7 HD3 -0.01 -0.06 0.02 -0.04 3.22 3.12 1sqvI1 SER 8 H -0.02 0.20 0.08 -0.55 8.46 8.16 1sqvI1 SER 8 HA -0.04 0.00 0.43 -0.75 4.49 4.13 1sqvI1 SER 8 HB2 -0.02 0.02 -0.42 -0.04 3.95 3.49 1sqvI1 SER 8 HB3 -0.03 -0.01 0.11 -0.04 3.93 3.96 1sqvI1 GLY 9 H -0.09 0.23 0.02 -0.55 8.43 8.04 1sqvI1 GLY 9 HA2 -0.13 0.35 0.71 -0.51 4.01 4.42 1sqvI1 GLY 9 HA3 -0.09 0.04 0.34 -0.51 4.01 3.79 1sqvI1 PRO 10 HA -0.16 0.07 0.11 -0.51 4.44 3.95 1sqvI1 PRO 10 HB2 -0.01 0.08 -0.06 -0.04 2.28 2.25 1sqvI1 PRO 10 HB3 -0.04 0.01 0.06 -0.04 2.02 2.01 1sqvI1 PRO 10 HG2 -0.03 0.03 -0.27 -0.04 2.03 1.72 1sqvI1 PRO 10 HG3 -0.03 -0.02 -0.09 -0.04 2.03 1.84 1sqvI1 PRO 10 HD2 -0.06 0.13 0.09 -0.04 3.68 3.80 1sqvI1 PRO 10 HD3 -0.06 0.14 0.11 -0.04 3.65 3.79 1sqvI1 PHE 11 H 0.06 0.09 0.13 -0.55 8.34 8.06 1sqvI1 PHE 11 HA 0.00 0.03 0.82 -0.75 4.62 4.72 1sqvI1 PHE 11 HB2 0.00 0.01 0.12 -0.04 3.15 3.24 1sqvI1 PHE 11 HB3 0.00 0.02 0.05 -0.04 3.06 3.08 1sqvI1 PHE 11 HD2 0.00 -0.20 0.08 -0.04 7.28 7.12 1sqvI1 PHE 11 HE2 0.00 0.09 -0.29 -0.04 7.38 7.13 1sqvI1 PHE 11 HZ 0.00 0.03 -0.10 -0.04 7.32 7.21 1sqvI1 ALA 12 H 0.34 0.02 0.25 -0.55 8.40 8.46 1sqvI1 ALA 12 HA 0.08 0.21 0.30 -0.75 4.34 4.17 1sqvI1 ALA 12 HB3 0.07 0.01 0.11 -0.04 1.41 1.56 1sqvI1 PRO 13 HA -0.02 0.29 0.65 -0.51 4.44 4.85 1sqvI1 PRO 13 HB2 -0.01 0.00 -0.22 -0.04 2.28 2.01 1sqvI1 PRO 13 HB3 -0.03 0.07 0.09 -0.04 2.02 2.11 1sqvI1 PRO 13 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1sqvI1 PRO 13 HG3 0.00 0.04 0.01 -0.04 2.03 2.04 1sqvI1 PRO 13 HD2 0.06 0.15 -0.11 -0.04 3.68 3.74 1sqvI1 PRO 13 HD3 0.02 0.09 -0.22 -0.04 3.65 3.50 1sqvI1 VAL 14 H -0.01 0.37 0.17 -0.55 8.24 8.22 1sqvI1 VAL 14 HA 0.00 0.12 0.77 -0.75 4.13 4.27 1sqvI1 VAL 14 HB -0.00 -0.11 0.18 -0.04 2.12 2.14 1sqvI1 VAL 14 HG13 0.00 0.03 -0.16 -0.04 0.97 0.80 1sqvI1 VAL 14 HG23 0.01 0.00 -0.15 -0.04 0.95 0.78 1sqvI1 LEU 15 H -0.00 0.16 0.17 -0.55 8.37 8.15 1sqvI1 LEU 15 HA -0.01 0.15 0.60 -0.75 4.35 4.34 1sqvI1 LEU 15 HB2 -0.00 -0.02 0.09 -0.04 1.64 1.67 1sqvI1 LEU 15 HB3 -0.00 0.01 -0.07 -0.04 1.64 1.53 1sqvI1 LEU 15 HG -0.01 -0.01 0.01 -0.04 1.64 1.60 1sqvI1 LEU 15 HD13 -0.01 0.00 0.07 -0.04 0.93 0.95 1sqvI1 LEU 15 HD23 -0.01 0.05 0.01 -0.04 0.89 0.89 1sqvI1 SER 16 H -0.00 0.32 0.11 -0.55 8.46 8.35 1sqvI1 SER 16 HA -0.00 0.06 0.58 -0.75 4.49 4.38 1sqvI1 SER 16 HB2 -0.00 0.12 -0.28 -0.04 3.95 3.75 1sqvI1 SER 16 HB3 -0.00 0.09 0.03 -0.04 3.93 4.00 1sqvI1 ALA 17 H -0.00 0.13 0.10 -0.55 8.40 8.09 1sqvI1 ALA 17 HA -0.00 0.14 0.69 -0.75 4.34 4.42 1sqvI1 ALA 17 HB3 -0.00 0.01 0.12 -0.04 1.41 1.49 1sqvI1 THR 18 H -0.00 0.06 0.03 -0.55 8.28 7.83 1sqvI1 THR 18 HA -0.00 0.16 0.46 -0.75 4.39 4.25 1sqvI1 THR 18 HB -0.00 0.06 -0.06 -0.04 4.32 4.28 1sqvI1 THR 18 HG23 -0.00 -0.00 0.01 -0.04 1.22 1.19 1sqvI1 SER 19 H -0.00 0.05 -0.23 -0.55 8.46 7.73 1sqvI1 SER 19 HA -0.00 0.14 0.59 -0.75 4.49 4.46 1sqvI1 SER 19 HB2 -0.00 -0.11 -0.03 -0.04 3.95 3.76 1sqvI1 SER 19 HB3 -0.00 0.15 -0.21 -0.04 3.93 3.82 1sqvI1 ARG 20 H -0.00 0.08 0.13 -0.55 8.46 8.11 1sqvI1 ARG 20 HA -0.01 -0.02 0.13 -0.75 4.34 3.70 1sqvI1 ARG 20 HB2 -0.01 0.14 0.05 -0.04 1.90 2.04 1sqvI1 ARG 20 HB3 -0.01 -0.09 0.16 -0.04 1.80 1.82 1sqvI1 ARG 20 HG2 -0.00 -0.04 0.18 -0.04 1.67 1.77 1sqvI1 ARG 20 HG3 -0.00 -0.01 0.16 -0.04 1.67 1.77 1sqvI1 ARG 20 HD2 -0.00 0.11 0.14 -0.04 3.22 3.43 1sqvI1 ARG 20 HD3 -0.01 -0.18 0.15 -0.04 3.22 3.14 1sqvI1 GLY 21 H -0.01 0.01 0.16 -0.55 8.43 8.05 1sqvI1 GLY 21 HA2 -0.01 0.20 0.62 -0.51 4.01 4.31 1sqvI1 GLY 21 HA3 -0.02 -0.04 0.42 -0.51 4.01 3.87 1sqvI1 VAL 22 H -0.01 0.25 0.36 -0.55 8.24 8.28 1sqvI1 VAL 22 HA -0.02 0.16 0.83 -0.75 4.13 4.34 1sqvI1 VAL 22 HB 0.00 -0.09 0.12 -0.04 2.12 2.11 1sqvI1 VAL 22 HG13 0.01 0.06 0.09 -0.04 0.97 1.08 1sqvI1 VAL 22 HG23 -0.00 0.02 -0.04 -0.04 0.95 0.88 1sqvI1 ALA 23 H -0.06 0.27 0.25 -0.55 8.40 8.31 1sqvI1 ALA 23 HA -0.13 0.14 0.26 -0.75 4.34 3.85 1sqvI1 ALA 23 HB3 -0.38 -0.00 0.08 -0.04 1.41 1.07 1sqvI1 GLY 24 H 0.10 -0.05 0.08 -0.55 8.43 8.02 1sqvI1 GLY 24 HA2 0.13 0.07 -0.17 -0.51 4.01 3.53 1sqvI1 GLY 24 HA3 0.27 -0.23 0.44 -0.51 4.01 3.98 1sqvI1 ALA 25 H 0.27 0.01 0.17 -0.55 8.40 8.30 1sqvI1 ALA 25 HA 0.04 0.16 0.53 -0.75 4.34 4.32 1sqvI1 ALA 25 HB3 -0.05 0.04 0.13 -0.04 1.41 1.50 1sqvI1 LEU 26 H -0.20 0.02 -0.03 -0.55 8.37 7.62 1sqvI1 LEU 26 HA -0.10 0.23 -0.00 -0.75 4.35 3.72 1sqvI1 LEU 26 HB2 -0.06 -0.20 -0.15 -0.04 1.64 1.19 1sqvI1 LEU 26 HB3 -0.05 -0.00 -0.14 -0.04 1.64 1.41 1sqvI1 LEU 26 HG -0.01 0.12 -0.03 -0.04 1.64 1.68 1sqvI1 LEU 26 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 1sqvI1 LEU 26 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.80 1sqvI1 ARG 27 H -0.05 0.07 0.02 -0.55 8.46 7.96 1sqvI1 ARG 27 HA -0.04 0.06 0.37 -0.75 4.34 3.97 1sqvI1 ARG 27 HB2 -0.00 0.13 -0.13 -0.04 1.90 1.85 1sqvI1 ARG 27 HB3 -0.08 0.08 -0.28 -0.04 1.80 1.48 1sqvI1 ARG 27 HG2 0.00 -0.02 -0.14 -0.04 1.67 1.47 1sqvI1 ARG 27 HG3 -0.18 0.07 -0.05 -0.04 1.67 1.47 1sqvI1 ARG 27 HD2 0.05 -0.04 -0.12 -0.04 3.22 3.08 1sqvI1 ARG 27 HD3 0.06 -0.02 -0.69 -0.04 3.22 2.53 1sqvI1 PRO 28 HA 0.01 -0.12 0.75 -0.51 4.44 4.57 1sqvI1 PRO 28 HB2 0.01 0.09 0.13 -0.04 2.28 2.47 1sqvI1 PRO 28 HB3 0.01 -0.02 0.05 -0.04 2.02 2.01 1sqvI1 PRO 28 HG2 -0.00 0.08 0.08 -0.04 2.03 2.15 1sqvI1 PRO 28 HG3 -0.00 0.01 0.10 -0.04 2.03 2.09 1sqvI1 PRO 28 HD2 -0.01 0.15 0.19 -0.04 3.68 3.97 1sqvI1 PRO 28 HD3 -0.01 0.13 0.02 -0.04 3.65 3.75 1sqvI1 LEU 29 H 0.02 0.25 0.14 -0.55 8.37 8.23 1sqvI1 LEU 29 HA 0.03 0.14 -0.29 -0.75 4.35 3.47 1sqvI1 LEU 29 HB2 0.06 0.10 0.18 -0.04 1.64 1.93 1sqvI1 LEU 29 HB3 0.03 0.01 0.10 -0.04 1.64 1.75 1sqvI1 LEU 29 HG 0.02 -0.04 0.06 -0.04 1.64 1.64 1sqvI1 LEU 29 HD13 0.03 0.00 0.02 -0.04 0.93 0.94 1sqvI1 LEU 29 HD23 0.03 0.01 0.01 -0.04 0.89 0.89 1sqvI1 VAL 30 H 0.01 0.02 0.16 -0.55 8.24 7.88 1sqvI1 VAL 30 HA 0.01 0.16 -0.31 -0.75 4.13 3.24 1sqvI1 VAL 30 HB 0.01 0.09 0.02 -0.04 2.12 2.19 1sqvI1 VAL 30 HG13 0.02 -0.01 0.06 -0.04 0.97 1.00 1sqvI1 VAL 30 HG23 0.01 -0.04 0.25 -0.04 0.95 1.12 1sqvI1 GLN 31 H 0.00 0.14 0.19 -0.55 8.47 8.26 1sqvI1 GLN 31 HA 0.00 0.13 0.64 -0.75 4.36 4.38 1sqvI1 GLN 31 HB2 0.00 0.00 0.19 -0.04 2.15 2.30 1sqvI1 GLN 31 HB3 0.00 0.05 0.26 -0.04 2.02 2.29 1sqvI1 GLN 31 HG2 0.00 0.04 0.08 -0.04 2.40 2.49 1sqvI1 GLN 31 HG3 0.00 -0.05 0.08 -0.04 2.39 2.38 1sqvI1 GLN 31 HE21 -0.00 0.02 0.03 -0.04 6.97 6.98 1sqvI1 GLN 31 HE22 -0.00 0.01 0.03 -0.04 7.69 7.69 1sqvI1 ALA 32 H 0.01 0.34 -0.43 -0.55 8.40 7.77 1sqvI1 ALA 32 HA 0.01 0.26 0.45 -0.75 4.34 4.31 1sqvI1 ALA 32 HB3 0.01 0.04 -0.42 -0.04 1.41 1.00 1sqvI1 ALA 33 H 0.01 0.14 0.19 -0.55 8.40 8.19 1sqvI1 ALA 33 HA 0.01 0.13 0.44 -0.75 4.34 4.17 1sqvI1 ALA 33 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 1sqvI1 VAL 34 H 0.00 -0.02 -0.18 -0.55 8.24 7.50 1sqvI1 VAL 34 HA 0.00 0.12 0.54 -0.75 4.13 4.04 1sqvI1 VAL 34 HB 0.00 0.09 -0.09 -0.04 2.12 2.07 1sqvI1 VAL 34 HG13 0.00 -0.00 -0.10 -0.04 0.97 0.83 1sqvI1 VAL 34 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.89 1sqvI1 PRO 35 HA 0.00 0.12 0.70 -0.51 4.44 4.76 1sqvI1 PRO 35 HB2 0.00 0.04 -0.03 -0.04 2.28 2.25 1sqvI1 PRO 35 HB3 0.00 0.00 0.10 -0.04 2.02 2.08 1sqvI1 PRO 35 HG2 0.00 0.04 0.13 -0.04 2.03 2.16 1sqvI1 PRO 35 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 1sqvI1 PRO 35 HD2 0.00 0.04 0.30 -0.04 3.68 3.98 1sqvI1 PRO 35 HD3 0.00 0.09 0.07 -0.04 3.65 3.77 1sqvI1 ALA 36 H 0.00 0.07 -0.02 -0.55 8.40 7.91 1sqvI1 ALA 36 HA 0.00 0.13 -0.61 -0.75 4.34 3.11 1sqvI1 ALA 36 HB3 0.00 0.03 -0.06 -0.04 1.41 1.34 1sqvI1 THR 37 H 0.00 0.13 0.02 -0.55 8.28 7.88 1sqvI1 THR 37 HA 0.00 0.05 0.19 -0.75 4.39 3.88 1sqvI1 THR 37 HB 0.00 0.10 0.33 -0.04 4.32 4.71 1sqvI1 THR 37 HG23 0.00 -0.01 0.03 -0.04 1.22 1.20 1sqvI1 SER 38 H 0.00 0.12 -0.16 -0.55 8.46 7.88 1sqvI1 SER 38 HA 0.00 0.09 0.43 -0.75 4.49 4.26 1sqvI1 SER 38 HB2 0.01 0.28 0.22 -0.04 3.95 4.42 1sqvI1 SER 38 HB3 0.01 -0.05 0.21 -0.04 3.93 4.05 1sqvI1 GLU 39 H 0.00 0.19 -0.12 -0.55 8.60 8.13 1sqvI1 GLU 39 HA 0.00 0.06 0.09 -0.75 4.29 3.69 1sqvI1 GLU 39 HB2 0.00 0.01 0.04 -0.04 2.09 2.10 1sqvI1 GLU 39 HB3 0.00 0.07 -0.06 -0.04 1.99 1.97 1sqvI1 GLU 39 HG2 0.00 0.02 0.04 -0.04 2.34 2.36 1sqvI1 GLU 39 HG3 0.00 -0.03 -0.03 -0.04 2.34 2.24 1sqvI1 SER 40 H 0.00 -0.04 -0.18 -0.55 8.46 7.70 1sqvI1 SER 40 HA 0.00 0.03 0.27 -0.75 4.49 4.04 1sqvI1 SER 40 HB2 0.00 -0.03 0.03 -0.04 3.95 3.91 1sqvI1 SER 40 HB3 0.00 0.10 -0.23 -0.04 3.93 3.76 1sqvI1 PRO 41 HA -0.00 0.18 0.50 -0.51 4.44 4.61 1sqvI1 PRO 41 HB2 -0.01 0.02 0.20 -0.04 2.28 2.45 1sqvI1 PRO 41 HB3 -0.00 0.04 0.06 -0.04 2.02 2.08 1sqvI1 PRO 41 HG2 -0.01 0.00 0.01 -0.04 2.03 1.99 1sqvI1 PRO 41 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 1sqvI1 PRO 41 HD2 -0.00 0.10 0.09 -0.04 3.68 3.84 1sqvI1 PRO 41 HD3 0.00 0.08 0.14 -0.04 3.65 3.83 1sqvI1 VAL 42 H -0.00 0.37 -0.51 -0.55 8.24 7.55 1sqvI1 VAL 42 HA -0.00 -0.08 -0.14 -0.75 4.13 3.15 1sqvI1 VAL 42 HB -0.00 0.07 0.06 -0.04 2.12 2.21 1sqvI1 VAL 42 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.84 1sqvI1 VAL 42 HG23 -0.00 -0.02 -0.09 -0.04 0.95 0.80 1sqvI1 LEU 43 H -0.01 0.21 0.25 -0.55 8.37 8.27 1sqvI1 LEU 43 HA -0.01 0.03 0.47 -0.75 4.35 4.09 1sqvI1 LEU 43 HB2 -0.00 0.05 0.14 -0.04 1.64 1.79 1sqvI1 LEU 43 HB3 -0.00 0.04 0.14 -0.04 1.64 1.78 1sqvI1 LEU 43 HG -0.00 -0.05 -0.31 -0.04 1.64 1.24 1sqvI1 LEU 43 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.89 1sqvI1 LEU 43 HD23 -0.00 0.07 0.05 -0.04 0.89 0.97 1sqvI1 ASP 44 H -0.01 0.31 0.18 -0.55 8.40 8.33 1sqvI1 ASP 44 HA -0.00 0.14 0.61 -0.75 4.63 4.62 1sqvI1 ASP 44 HB2 -0.00 0.00 -0.11 -0.04 2.71 2.56 1sqvI1 ASP 44 HB3 -0.00 -0.03 0.01 -0.04 2.70 2.64 1sqvI1 LEU 45 H -0.01 0.10 0.08 -0.55 8.37 8.00 1sqvI1 LEU 45 HA -0.01 -0.02 0.16 -0.75 4.35 3.73 1sqvI1 LEU 45 HB2 -0.01 0.03 0.24 -0.04 1.64 1.86 1sqvI1 LEU 45 HB3 -0.01 0.00 0.05 -0.04 1.64 1.64 1sqvI1 LEU 45 HG -0.01 -0.00 0.07 -0.04 1.64 1.66 1sqvI1 LEU 45 HD13 -0.00 0.00 0.04 -0.04 0.93 0.92 1sqvI1 LEU 45 HD23 -0.00 -0.00 0.05 -0.04 0.89 0.90 1sqvI1 LYS 46 H -0.01 0.19 -0.09 -0.55 8.42 7.96 1sqvI1 LYS 46 HA -0.01 0.10 0.46 -0.75 4.32 4.11 1sqvI1 LYS 46 HB2 -0.01 0.32 -0.26 -0.04 1.87 1.88 1sqvI1 LYS 46 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.71 1sqvI1 LYS 46 HG2 -0.01 -0.01 -0.16 -0.04 1.46 1.24 1sqvI1 LYS 46 HG3 -0.01 0.01 -0.02 -0.04 1.46 1.40 1sqvI1 LYS 46 HD2 -0.01 0.21 0.10 -0.04 1.69 1.95 1sqvI1 LYS 46 HD3 -0.01 -0.18 0.14 -0.04 1.68 1.59 1sqvI1 LYS 46 HE2 -0.01 -0.04 -0.21 -0.04 2.99 2.68 1sqvI1 LYS 46 HE3 -0.01 0.04 -0.08 -0.04 2.99 2.89 1sqvI1 ARG 47 H -0.01 0.09 0.13 -0.55 8.46 8.11 1sqvI1 ARG 47 HA -0.01 0.05 0.43 -0.75 4.34 4.05 1sqvI1 ARG 47 HB2 -0.02 0.02 0.15 -0.04 1.90 2.01 1sqvI1 ARG 47 HB3 -0.01 -0.00 -0.08 -0.04 1.80 1.66 1sqvI1 ARG 47 HG2 -0.01 -0.09 0.15 -0.04 1.67 1.68 1sqvI1 ARG 47 HG3 -0.02 0.00 0.09 -0.04 1.67 1.71 1sqvI1 ARG 47 HD2 -0.01 -0.06 -0.31 -0.04 3.22 2.80 1sqvI1 ARG 47 HD3 -0.01 0.04 -0.10 -0.04 3.22 3.11 1sqvI1 SER 48 H -0.01 0.18 0.11 -0.55 8.46 8.19 1sqvI1 SER 48 HA -0.01 0.03 0.07 -0.75 4.49 3.83 1sqvI1 SER 48 HB2 -0.00 0.11 -0.01 -0.04 3.95 4.01 1sqvI1 SER 48 HB3 -0.00 0.06 0.18 -0.04 3.93 4.12 1sqvI1 VAL 49 H -0.01 0.08 -0.00 -0.55 8.24 7.76 1sqvI1 VAL 49 HA -0.01 0.17 0.36 -0.75 4.13 3.90 1sqvI1 VAL 49 HB -0.00 0.02 0.02 -0.04 2.12 2.12 1sqvI1 VAL 49 HG13 -0.00 0.00 0.07 -0.04 0.97 1.00 1sqvI1 VAL 49 HG23 -0.01 0.01 -0.00 -0.04 0.95 0.91 1sqvI1 LEU 50 H 0.00 0.13 0.06 -0.55 8.37 8.02 1sqvI1 LEU 50 HA 0.00 0.02 0.41 -0.75 4.35 4.03 1sqvI1 LEU 50 HB2 0.00 -0.06 -0.02 -0.04 1.64 1.52 1sqvI1 LEU 50 HB3 0.00 0.03 0.26 -0.04 1.64 1.89 1sqvI1 LEU 50 HG 0.00 -0.02 0.08 -0.04 1.64 1.67 1sqvI1 LEU 50 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1sqvI1 LEU 50 HD23 0.00 0.03 -0.03 -0.04 0.89 0.85 1sqvI1 CYS 51 H -0.00 0.47 -0.18 -0.55 8.50 8.25 1sqvI1 CYS 51 HA -0.00 -0.02 0.31 -0.75 4.58 4.11 1sqvI1 CYS 51 HB2 -0.00 0.06 -0.01 -0.04 2.97 2.98 1sqvI1 CYS 51 HB3 -0.00 0.20 0.16 -0.04 2.97 3.29 1sqvI1 ARG 52 H -0.00 0.09 0.09 -0.55 8.46 8.08 1sqvI1 ARG 52 HA 0.00 0.21 0.71 -0.75 4.34 4.51 1sqvI1 ARG 52 HB2 -0.00 0.03 -0.00 -0.04 1.90 1.88 1sqvI1 ARG 52 HB3 -0.00 -0.13 0.13 -0.04 1.80 1.75 1sqvI1 ARG 52 HG2 -0.00 0.13 -0.41 -0.04 1.67 1.35 1sqvI1 ARG 52 HG3 -0.00 0.00 -0.11 -0.04 1.67 1.52 1sqvI1 ARG 52 HD2 -0.00 0.03 -0.05 -0.04 3.22 3.16 1sqvI1 ARG 52 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.12 1sqvI1 GLU 53 H -0.00 0.09 0.11 -0.55 8.60 8.25 1sqvI1 GLU 53 HA 0.00 -0.02 0.30 -0.75 4.29 3.81 1sqvI1 GLU 53 HB2 0.00 0.20 0.32 -0.04 2.09 2.57 1sqvI1 GLU 53 HB3 0.00 0.03 0.12 -0.04 1.99 2.10 1sqvI1 GLU 53 HG2 0.00 0.00 0.06 -0.04 2.34 2.36 1sqvI1 GLU 53 HG3 -0.00 -0.04 0.13 -0.04 2.34 2.39 1sqvI1 SER 54 H 0.00 0.00 0.13 -0.55 8.46 8.04 1sqvI1 SER 54 HA 0.00 0.17 0.34 -0.75 4.49 4.24 1sqvI1 SER 54 HB2 0.00 -0.01 0.23 -0.04 3.95 4.13 1sqvI1 SER 54 HB3 0.00 0.09 0.12 -0.04 3.93 4.11 1sqvI1 LEU 55 H 0.00 -0.00 0.03 -0.55 8.37 7.85 1sqvI1 LEU 55 HA 0.00 0.24 0.78 -0.75 4.35 4.61 1sqvI1 LEU 55 HB2 0.00 -0.03 0.14 -0.04 1.64 1.70 1sqvI1 LEU 55 HB3 0.00 -0.16 0.22 -0.04 1.64 1.65 1sqvI1 LEU 55 HG 0.00 0.05 -0.11 -0.04 1.64 1.54 1sqvI1 LEU 55 HD13 0.00 -0.02 0.01 -0.04 0.93 0.87 1sqvI1 LEU 55 HD23 0.00 0.02 0.02 -0.04 0.89 0.88 1sqvI1 ARG 56 H 0.00 0.10 0.09 -0.55 8.46 8.09 1sqvI1 ARG 56 HA 0.00 0.21 0.67 -0.75 4.34 4.47 1sqvI1 ARG 56 HB2 0.00 0.01 0.02 -0.04 1.90 1.89 1sqvI1 ARG 56 HB3 0.00 -0.20 0.16 -0.04 1.80 1.72 1sqvI1 ARG 56 HG2 0.00 0.12 -0.16 -0.04 1.67 1.59 1sqvI1 ARG 56 HG3 0.00 0.03 -0.24 -0.04 1.67 1.42 1sqvI1 ARG 56 HD2 0.00 0.03 -0.03 -0.04 3.22 3.18 1sqvI1 ARG 56 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 1sqvI1 GLY 57 H 0.00 0.15 0.04 -0.55 8.43 8.07 1sqvI1 GLY 57 HA2 0.00 0.19 0.56 -0.51 4.01 4.25 1sqvI1 GLY 57 HA3 0.00 0.06 0.21 -0.51 4.01 3.77