============================================================================= 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 28 0.840 46.946 17.441 19.316 -99.200 -91.000 TRP 35 1.040 44.006 33.835 17.653 -99.200 -91.000 TRP6 35 1.020 43.548 33.417 15.363 -99.200 -91.000 TYR 36 0.840 51.768 33.380 18.637 -99.200 -91.000 TYR 54 0.840 43.399 42.700 18.407 -99.200 -91.000 PHE 65 1.000 42.980 27.570 16.604 -99.200 -91.000 TYR 80 0.840 47.010 40.549 12.134 -99.200 -91.000 TYR 90 0.840 54.666 30.988 27.615 -99.200 -91.000 TYR 93 0.840 56.712 33.438 15.138 -99.200 -91.000 TYR 100 0.840 57.842 20.622 24.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sq2N1 ARG 2 HA 0.02 -0.07 0.22 -0.75 4.34 3.76 1sq2N1 ARG 2 HB2 0.01 -0.00 0.02 -0.04 1.90 1.89 1sq2N1 ARG 2 HB3 0.00 -0.09 -0.11 -0.04 1.80 1.57 1sq2N1 ARG 2 HG2 0.01 0.05 -0.09 -0.04 1.67 1.60 1sq2N1 ARG 2 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 1sq2N1 ARG 2 HD2 0.00 0.00 -0.02 -0.04 3.22 3.17 1sq2N1 ARG 2 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 1sq2N1 VAL 3 H 0.02 0.20 0.04 -0.55 8.24 7.95 1sq2N1 VAL 3 HA 0.02 0.26 0.86 -0.75 4.13 4.52 1sq2N1 VAL 3 HB 0.03 0.02 -0.37 -0.04 2.12 1.75 1sq2N1 VAL 3 HG13 -0.05 -0.04 -0.36 -0.04 0.97 0.48 1sq2N1 VAL 3 HG23 0.13 0.01 -0.28 -0.04 0.95 0.77 1sq2N1 ASP 4 H -0.03 0.80 0.28 -0.55 8.40 8.91 1sq2N1 ASP 4 HA -0.01 0.06 0.78 -0.75 4.63 4.70 1sq2N1 ASP 4 HB2 -0.02 0.03 0.20 -0.04 2.71 2.89 1sq2N1 ASP 4 HB3 -0.01 -0.01 0.03 -0.04 2.70 2.67 1sq2N1 GLN 5 H -0.02 0.16 0.26 -0.55 8.47 8.33 1sq2N1 GLN 5 HA -0.05 0.34 1.01 -0.75 4.36 4.91 1sq2N1 GLN 5 HB2 -0.05 -0.08 0.04 -0.04 2.15 2.02 1sq2N1 GLN 5 HB3 0.01 -0.13 0.19 -0.04 2.02 2.04 1sq2N1 GLN 5 HG2 0.06 0.19 -0.43 -0.04 2.40 2.18 1sq2N1 GLN 5 HG3 0.05 0.06 -0.12 -0.04 2.39 2.35 1sq2N1 GLN 5 HE21 0.20 0.32 -0.10 -0.04 6.97 7.35 1sq2N1 GLN 5 HE22 0.17 0.11 -0.28 -0.04 7.69 7.65 1sq2N1 THR 6 H 0.01 0.74 0.40 -0.55 8.28 8.88 1sq2N1 THR 6 HA 0.02 0.10 0.91 -0.75 4.39 4.67 1sq2N1 THR 6 HB 0.01 -0.01 0.05 -0.04 4.32 4.32 1sq2N1 THR 6 HG23 0.00 -0.01 -0.21 -0.04 1.22 0.96 1sq2N1 PRO 7 HA 0.02 0.05 0.46 -0.51 4.44 4.45 1sq2N1 PRO 7 HB2 0.01 0.01 0.16 -0.04 2.28 2.42 1sq2N1 PRO 7 HB3 0.01 0.02 0.16 -0.04 2.02 2.17 1sq2N1 PRO 7 HG2 0.02 -0.03 -0.22 -0.04 2.03 1.76 1sq2N1 PRO 7 HG3 0.00 0.04 0.05 -0.04 2.03 2.09 1sq2N1 PRO 7 HD2 0.03 0.05 0.28 -0.04 3.68 3.99 1sq2N1 PRO 7 HD3 0.01 0.17 0.39 -0.04 3.65 4.18 1sq2N1 ARG 8 H 0.02 0.09 0.22 -0.55 8.46 8.24 1sq2N1 ARG 8 HA 0.04 0.39 0.85 -0.75 4.34 4.86 1sq2N1 ARG 8 HB2 0.02 -0.06 0.23 -0.04 1.90 2.04 1sq2N1 ARG 8 HB3 0.02 -0.02 0.06 -0.04 1.80 1.82 1sq2N1 ARG 8 HG2 0.03 0.07 0.12 -0.04 1.67 1.86 1sq2N1 ARG 8 HG3 0.03 0.04 0.10 -0.04 1.67 1.79 1sq2N1 ARG 8 HD2 0.02 -0.02 0.06 -0.04 3.22 3.24 1sq2N1 ARG 8 HD3 0.02 -0.04 0.04 -0.04 3.22 3.20 1sq2N1 SER 9 H 0.02 0.18 0.05 -0.55 8.46 8.17 1sq2N1 SER 9 HA 0.04 0.22 0.71 -0.75 4.49 4.70 1sq2N1 SER 9 HB2 0.03 0.05 0.12 -0.04 3.95 4.10 1sq2N1 SER 9 HB3 0.03 0.04 -0.08 -0.04 3.93 3.88 1sq2N1 VAL 10 H 0.03 0.67 0.34 -0.55 8.24 8.73 1sq2N1 VAL 10 HA 0.01 0.05 0.57 -0.75 4.13 4.00 1sq2N1 VAL 10 HB -0.00 0.10 -0.12 -0.04 2.12 2.06 1sq2N1 VAL 10 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.77 1sq2N1 VAL 10 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.88 1sq2N1 THR 11 H 0.00 0.21 0.20 -0.55 8.28 8.14 1sq2N1 THR 11 HA 0.01 0.30 1.01 -0.75 4.39 4.95 1sq2N1 THR 11 HB 0.00 -0.02 0.15 -0.04 4.32 4.42 1sq2N1 THR 11 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.09 1sq2N1 LYS 12 H -0.00 0.71 0.36 -0.55 8.42 8.94 1sq2N1 LYS 12 HA -0.01 0.15 0.82 -0.75 4.32 4.52 1sq2N1 LYS 12 HB2 -0.02 0.00 -0.08 -0.04 1.87 1.74 1sq2N1 LYS 12 HB3 -0.02 0.06 -0.06 -0.04 1.79 1.73 1sq2N1 LYS 12 HG2 -0.02 -0.06 -0.50 -0.04 1.46 0.83 1sq2N1 LYS 12 HG3 -0.04 -0.01 -0.23 -0.04 1.46 1.13 1sq2N1 LYS 12 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.59 1sq2N1 LYS 12 HD3 -0.02 -0.01 0.12 -0.04 1.68 1.73 1sq2N1 LYS 12 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.89 1sq2N1 LYS 12 HE3 -0.04 0.01 0.11 -0.04 2.99 3.02 1sq2N1 GLU 13 H -0.01 0.16 0.13 -0.55 8.60 8.34 1sq2N1 GLU 13 HA -0.01 0.08 0.88 -0.75 4.29 4.49 1sq2N1 GLU 13 HB2 -0.01 0.02 0.04 -0.04 2.09 2.09 1sq2N1 GLU 13 HB3 -0.01 0.06 0.08 -0.04 1.99 2.08 1sq2N1 GLU 13 HG2 -0.01 -0.04 -0.02 -0.04 2.34 2.23 1sq2N1 GLU 13 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 1sq2N1 THR 14 H -0.01 0.35 0.07 -0.55 8.28 8.14 1sq2N1 THR 14 HA -0.01 0.08 0.26 -0.75 4.39 3.96 1sq2N1 THR 14 HB -0.01 -0.06 0.13 -0.04 4.32 4.34 1sq2N1 THR 14 HG23 -0.01 0.02 -0.00 -0.04 1.22 1.19 1sq2N1 GLY 15 H -0.02 0.72 0.23 -0.55 8.43 8.81 1sq2N1 GLY 15 HA2 -0.03 -0.04 0.37 -0.51 4.01 3.80 1sq2N1 GLY 15 HA3 -0.02 0.10 0.57 -0.51 4.01 4.15 1sq2N1 GLU 16 H -0.03 0.52 -0.29 -0.55 8.60 8.25 1sq2N1 GLU 16 HA -0.03 0.09 0.62 -0.75 4.29 4.21 1sq2N1 GLU 16 HB2 -0.03 0.06 0.09 -0.04 2.09 2.17 1sq2N1 GLU 16 HB3 -0.03 0.03 0.19 -0.04 1.99 2.14 1sq2N1 GLU 16 HG2 -0.02 0.01 0.04 -0.04 2.34 2.33 1sq2N1 GLU 16 HG3 -0.02 0.09 -0.07 -0.04 2.34 2.29 1sq2N1 SER 17 H -0.04 0.17 0.22 -0.55 8.46 8.26 1sq2N1 SER 17 HA -0.08 0.31 0.99 -0.75 4.49 4.95 1sq2N1 SER 17 HB2 -0.05 -0.04 0.03 -0.04 3.95 3.85 1sq2N1 SER 17 HB3 -0.08 0.07 -0.02 -0.04 3.93 3.87 1sq2N1 LEU 18 H -0.11 0.60 0.31 -0.55 8.37 8.63 1sq2N1 LEU 18 HA -0.08 0.11 0.68 -0.75 4.35 4.31 1sq2N1 LEU 18 HB2 -0.12 0.01 -0.07 -0.04 1.64 1.42 1sq2N1 LEU 18 HB3 -0.16 -0.01 0.11 -0.04 1.64 1.53 1sq2N1 LEU 18 HG -0.19 -0.00 -0.43 -0.04 1.64 0.97 1sq2N1 LEU 18 HD13 -0.11 0.01 -0.14 -0.04 0.93 0.65 1sq2N1 LEU 18 HD23 -0.47 -0.00 -0.15 -0.04 0.89 0.22 1sq2N1 THR 19 H -0.07 0.23 0.15 -0.55 8.28 8.04 1sq2N1 THR 19 HA -0.11 0.37 0.93 -0.75 4.39 4.82 1sq2N1 THR 19 HB -0.04 -0.02 0.09 -0.04 4.32 4.30 1sq2N1 THR 19 HG23 -0.04 -0.00 -0.20 -0.04 1.22 0.94 1sq2N1 ILE 20 H -0.12 0.65 0.30 -0.55 8.25 8.53 1sq2N1 ILE 20 HA 0.03 0.31 1.03 -0.75 4.18 4.79 1sq2N1 ILE 20 HB 0.07 -0.10 0.09 -0.04 1.89 1.91 1sq2N1 ILE 20 HG12 0.03 0.12 -0.10 -0.04 1.49 1.50 1sq2N1 ILE 20 HG13 -0.07 -0.11 -0.41 -0.04 1.21 0.58 1sq2N1 ILE 20 HG23 0.28 0.02 -0.23 -0.04 0.93 0.96 1sq2N1 ILE 20 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.70 1sq2N1 ASN 21 H 0.05 0.70 0.36 -0.55 8.53 9.10 1sq2N1 ASN 21 HA 0.07 0.12 1.03 -0.75 4.76 5.22 1sq2N1 ASN 21 HB2 0.01 -0.01 0.12 -0.04 2.88 2.96 1sq2N1 ASN 21 HB3 -0.00 0.03 -0.02 -0.04 2.79 2.76 1sq2N1 ASN 21 HD21 -0.00 -0.01 -0.11 -0.04 7.03 6.86 1sq2N1 ASN 21 HD22 0.00 0.00 -0.07 -0.04 7.74 7.64 1sq2N1 CYS 22 H -0.12 0.62 0.41 -0.55 8.50 8.86 1sq2N1 CYS 22 HA -0.19 0.37 1.06 -0.75 4.58 5.06 1sq2N1 CYS 22 HB2 -1.29 0.14 0.14 -0.04 2.97 1.91 1sq2N1 CYS 22 HB3 -0.91 -0.03 -0.09 -0.04 2.97 1.90 1sq2N1 VAL 23 H -0.13 0.51 0.30 -0.55 8.24 8.37 1sq2N1 VAL 23 HA -0.01 0.22 1.01 -0.75 4.13 4.60 1sq2N1 VAL 23 HB -0.02 -0.05 -0.09 -0.04 2.12 1.92 1sq2N1 VAL 23 HG13 -0.02 0.00 0.04 -0.04 0.97 0.95 1sq2N1 VAL 23 HG23 0.01 0.05 -0.09 -0.04 0.95 0.88 1sq2N1 LEU 24 H 0.10 0.69 0.34 -0.55 8.37 8.96 1sq2N1 LEU 24 HA 0.05 0.15 0.87 -0.75 4.35 4.67 1sq2N1 LEU 24 HB2 0.18 -0.10 0.05 -0.04 1.64 1.73 1sq2N1 LEU 24 HB3 0.06 0.06 0.27 -0.04 1.64 1.99 1sq2N1 LEU 24 HG -0.12 0.00 -0.28 -0.04 1.64 1.20 1sq2N1 LEU 24 HD13 0.06 0.04 -0.13 -0.04 0.93 0.87 1sq2N1 LEU 24 HD23 -0.11 -0.03 -0.09 -0.04 0.89 0.62 1sq2N1 ARG 25 H 0.00 1.04 0.45 -0.55 8.46 9.40 1sq2N1 ARG 25 HA -0.03 0.08 0.88 -0.75 4.34 4.52 1sq2N1 ARG 25 HB2 -0.01 0.08 0.06 -0.04 1.90 1.99 1sq2N1 ARG 25 HB3 -0.01 -0.08 0.05 -0.04 1.80 1.72 1sq2N1 ARG 25 HG2 -0.01 0.07 -0.26 -0.04 1.67 1.43 1sq2N1 ARG 25 HG3 -0.01 0.05 -0.16 -0.04 1.67 1.51 1sq2N1 ARG 25 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1sq2N1 ARG 25 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1sq2N1 ASP 26 H -0.03 0.11 0.16 -0.55 8.40 8.09 1sq2N1 ASP 26 HA -0.03 -0.02 0.29 -0.75 4.63 4.11 1sq2N1 ASP 26 HB2 -0.01 0.36 0.03 -0.04 2.71 3.06 1sq2N1 ASP 26 HB3 -0.01 -0.06 0.20 -0.04 2.70 2.79 1sq2N1 ALA 27 H -0.12 0.10 -0.33 -0.55 8.40 7.51 1sq2N1 ALA 27 HA -0.16 0.11 0.76 -0.75 4.34 4.30 1sq2N1 ALA 27 HB3 -0.75 0.03 -0.11 -0.04 1.41 0.53 1sq2N1 SER 28 H -0.02 0.17 0.16 -0.55 8.46 8.22 1sq2N1 SER 28 HA -0.03 0.11 0.58 -0.75 4.49 4.40 1sq2N1 SER 28 HB2 0.05 -0.02 0.03 -0.04 3.95 3.98 1sq2N1 SER 28 HB3 0.02 0.01 0.07 -0.04 3.93 4.00 1sq2N1 TYR 29 H -0.29 0.01 -0.19 -0.55 8.29 7.26 1sq2N1 TYR 29 HA 0.00 0.14 0.70 -0.75 4.56 4.65 1sq2N1 TYR 29 HB2 0.00 0.02 0.05 -0.04 3.06 3.09 1sq2N1 TYR 29 HB3 0.00 -0.03 -0.00 -0.04 2.98 2.92 1sq2N1 TYR 29 HD2 0.00 0.11 -0.15 -0.04 7.15 7.06 1sq2N1 TYR 29 HE2 0.00 0.01 -0.07 -0.04 6.85 6.75 1sq2N1 ALA 30 H 0.16 0.05 0.11 -0.55 8.40 8.17 1sq2N1 ALA 30 HA 0.02 0.15 0.46 -0.75 4.34 4.21 1sq2N1 ALA 30 HB3 0.05 0.00 0.05 -0.04 1.41 1.46 1sq2N1 LEU 31 H 0.02 0.16 0.17 -0.55 8.37 8.17 1sq2N1 LEU 31 HA 0.06 0.02 0.52 -0.75 4.35 4.20 1sq2N1 LEU 31 HB2 0.02 0.04 0.16 -0.04 1.64 1.82 1sq2N1 LEU 31 HB3 0.01 -0.08 0.20 -0.04 1.64 1.73 1sq2N1 LEU 31 HG -0.10 0.25 -0.27 -0.04 1.64 1.48 1sq2N1 LEU 31 HD13 -0.18 -0.01 -0.10 -0.04 0.93 0.60 1sq2N1 LEU 31 HD23 0.01 -0.07 -0.24 -0.04 0.89 0.55 1sq2N1 GLY 32 H 0.03 0.12 0.12 -0.55 8.43 8.15 1sq2N1 GLY 32 HA2 -0.00 0.13 0.67 -0.51 4.01 4.30 1sq2N1 GLY 32 HA3 -0.00 -0.04 0.39 -0.51 4.01 3.85 1sq2N1 SER 33 H -0.03 0.03 0.09 -0.55 8.46 8.00 1sq2N1 SER 33 HA -0.06 0.11 0.44 -0.75 4.49 4.23 1sq2N1 SER 33 HB2 -0.03 0.12 0.05 -0.04 3.95 4.05 1sq2N1 SER 33 HB3 -0.02 0.00 0.01 -0.04 3.93 3.89 1sq2N1 THR 34 H -0.08 0.19 0.19 -0.55 8.28 8.04 1sq2N1 THR 34 HA -0.31 0.25 1.07 -0.75 4.39 4.65 1sq2N1 THR 34 HB -0.31 0.03 0.02 -0.04 4.32 4.01 1sq2N1 THR 34 HG23 -0.90 0.04 -0.21 -0.04 1.22 0.10 1sq2N1 CYS 35 H -0.31 0.67 0.30 -0.55 8.50 8.61 1sq2N1 CYS 35 HA -0.14 0.19 0.85 -0.75 4.58 4.72 1sq2N1 CYS 35 HB2 -0.20 0.00 -0.29 -0.04 2.97 2.44 1sq2N1 CYS 35 HB3 -0.58 -0.04 -0.18 -0.04 2.97 2.13 1sq2N1 TRP 36 H -0.21 0.29 0.20 -0.55 7.97 7.70 1sq2N1 TRP 36 HA -0.13 0.29 0.97 -0.75 4.62 5.00 1sq2N1 TRP 36 HB2 -0.11 -0.00 -0.01 -0.04 3.23 3.06 1sq2N1 TRP 36 HB3 -0.01 0.04 -0.05 -0.04 3.23 3.17 1sq2N1 TRP 36 HD1 -0.02 0.00 -0.32 -0.04 7.22 6.84 1sq2N1 TRP 36 HE1 0.17 -0.01 -0.27 -0.04 10.20 10.05 1sq2N1 TRP 36 HE3 0.09 0.02 -0.21 -0.04 7.59 7.46 1sq2N1 TRP 36 HZ2 0.12 -0.01 -0.54 -0.04 7.44 6.97 1sq2N1 TRP 36 HZ3 0.02 0.00 -0.21 -0.04 7.13 6.90 1sq2N1 TRP 36 HH2 -0.08 0.11 -0.18 -0.04 7.19 7.00 1sq2N1 TYR 37 H 0.20 0.66 0.37 -0.55 8.29 8.97 1sq2N1 TYR 37 HA 0.05 0.26 1.07 -0.75 4.56 5.19 1sq2N1 TYR 37 HB2 0.09 0.01 -0.05 -0.04 3.06 3.07 1sq2N1 TYR 37 HB3 0.01 -0.04 -0.08 -0.04 2.98 2.83 1sq2N1 TYR 37 HD2 0.06 0.07 -0.36 -0.04 7.15 6.88 1sq2N1 TYR 37 HE2 -0.03 -0.01 -0.38 -0.04 6.85 6.39 1sq2N1 ARG 38 H 0.04 0.55 0.38 -0.55 8.46 8.88 1sq2N1 ARG 38 HA -0.31 0.33 1.04 -0.75 4.34 4.65 1sq2N1 ARG 38 HB2 -0.21 -0.03 -0.24 -0.04 1.90 1.37 1sq2N1 ARG 38 HB3 -0.13 -0.02 0.01 -0.04 1.80 1.62 1sq2N1 ARG 38 HG2 -0.33 -0.03 -0.33 -0.04 1.67 0.93 1sq2N1 ARG 38 HG3 -1.24 0.06 -0.15 -0.04 1.67 0.30 1sq2N1 ARG 38 HD2 0.04 0.00 -0.13 -0.04 3.22 3.09 1sq2N1 ARG 38 HD3 -0.05 -0.06 -0.12 -0.04 3.22 2.96 1sq2N1 LYS 39 H -0.24 0.70 0.30 -0.55 8.42 8.62 1sq2N1 LYS 39 HA -0.12 0.25 0.86 -0.75 4.32 4.55 1sq2N1 LYS 39 HB2 -0.19 -0.08 -0.03 -0.04 1.87 1.53 1sq2N1 LYS 39 HB3 -0.13 -0.02 0.21 -0.04 1.79 1.80 1sq2N1 LYS 39 HG2 -0.08 0.27 -0.12 -0.04 1.46 1.49 1sq2N1 LYS 39 HG3 -0.09 -0.04 0.03 -0.04 1.46 1.32 1sq2N1 LYS 39 HD2 -0.07 -0.01 -0.05 -0.04 1.69 1.52 1sq2N1 LYS 39 HD3 -0.15 -0.07 -0.17 -0.04 1.68 1.24 1sq2N1 LYS 39 HE2 -0.14 -0.02 -0.06 -0.04 2.99 2.74 1sq2N1 LYS 39 HE3 -0.06 0.02 -0.03 -0.04 2.99 2.88 1sq2N1 LYS 40 H -0.08 0.15 0.10 -0.55 8.42 8.03 1sq2N1 LYS 40 HA -0.05 0.26 0.63 -0.75 4.32 4.41 1sq2N1 LYS 40 HB2 -0.03 0.05 0.12 -0.04 1.87 1.98 1sq2N1 LYS 40 HB3 -0.03 -0.07 0.16 -0.04 1.79 1.81 1sq2N1 LYS 40 HG2 -0.00 -0.04 0.01 -0.04 1.46 1.38 1sq2N1 LYS 40 HG3 -0.01 -0.11 -0.26 -0.04 1.46 1.04 1sq2N1 LYS 40 HD2 0.01 0.29 0.16 -0.04 1.69 2.11 1sq2N1 LYS 40 HD3 0.02 0.06 0.12 -0.04 1.68 1.84 1sq2N1 LYS 40 HE2 0.01 -0.10 -0.01 -0.04 2.99 2.86 1sq2N1 LYS 40 HE3 0.01 -0.17 -0.02 -0.04 2.99 2.77 1sq2N1 SER 41 H -0.00 0.42 0.15 -0.55 8.46 8.48 1sq2N1 SER 41 HA -0.00 0.01 0.26 -0.75 4.49 4.01 1sq2N1 SER 41 HB2 0.00 0.00 0.10 -0.04 3.95 4.01 1sq2N1 SER 41 HB3 0.00 -0.04 0.18 -0.04 3.93 4.04 1sq2N1 GLY 42 H -0.01 0.10 0.13 -0.55 8.43 8.10 1sq2N1 GLY 42 HA2 -0.02 0.10 0.42 -0.51 4.01 4.01 1sq2N1 GLY 42 HA3 -0.01 -0.00 0.33 -0.51 4.01 3.83 1sq2N1 GLU 43 H -0.02 0.72 -0.41 -0.55 8.60 8.34 1sq2N1 GLU 43 HA -0.02 -0.02 0.28 -0.75 4.29 3.78 1sq2N1 GLU 43 HB2 -0.04 0.06 0.18 -0.04 2.09 2.25 1sq2N1 GLU 43 HB3 -0.03 -0.05 -0.03 -0.04 1.99 1.85 1sq2N1 GLU 43 HG2 -0.01 -0.05 -0.01 -0.04 2.34 2.23 1sq2N1 GLU 43 HG3 -0.02 0.08 -0.04 -0.04 2.34 2.32 1sq2N1 GLY 44 H -0.04 0.13 -0.12 -0.55 8.43 7.86 1sq2N1 GLY 44 HA2 -0.04 -0.02 0.22 -0.51 4.01 3.66 1sq2N1 GLY 44 HA3 -0.03 0.19 0.74 -0.51 4.01 4.40 1sq2N1 ASN 45 H -0.06 0.16 0.09 -0.55 8.53 8.18 1sq2N1 ASN 45 HA -0.07 0.05 -0.07 -0.75 4.76 3.90 1sq2N1 ASN 45 HB2 -0.04 0.03 0.10 -0.04 2.88 2.93 1sq2N1 ASN 45 HB3 -0.03 0.14 0.30 -0.04 2.79 3.16 1sq2N1 ASN 45 HD21 -0.02 -0.02 -0.08 -0.04 7.03 6.87 1sq2N1 ASN 45 HD22 -0.02 0.06 -0.06 -0.04 7.74 7.68 1sq2N1 GLU 46 H -0.14 0.12 0.11 -0.55 8.60 8.14 1sq2N1 GLU 46 HA -0.17 0.31 0.85 -0.75 4.29 4.53 1sq2N1 GLU 46 HB2 -0.63 0.00 -0.02 -0.04 2.09 1.40 1sq2N1 GLU 46 HB3 -0.35 -0.10 -0.01 -0.04 1.99 1.49 1sq2N1 GLU 46 HG2 -0.38 -0.09 -0.14 -0.04 2.34 1.69 1sq2N1 GLU 46 HG3 -0.20 0.07 -0.13 -0.04 2.34 2.04 1sq2N1 GLU 47 H -0.03 0.51 0.36 -0.55 8.60 8.90 1sq2N1 GLU 47 HA 0.04 0.07 0.76 -0.75 4.29 4.41 1sq2N1 GLU 47 HB2 -0.01 0.05 -0.13 -0.04 2.09 1.95 1sq2N1 GLU 47 HB3 -0.02 0.03 0.05 -0.04 1.99 2.00 1sq2N1 GLU 47 HG2 -0.01 0.09 -0.13 -0.04 2.34 2.25 1sq2N1 GLU 47 HG3 0.02 -0.10 0.14 -0.04 2.34 2.36 1sq2N1 SER 48 H 0.09 0.12 0.13 -0.55 8.46 8.26 1sq2N1 SER 48 HA 0.05 0.15 0.75 -0.75 4.49 4.68 1sq2N1 SER 48 HB2 0.00 -0.01 0.07 -0.04 3.95 3.97 1sq2N1 SER 48 HB3 -0.06 0.11 -0.06 -0.04 3.93 3.89 1sq2N1 ILE 49 H -0.07 0.70 0.32 -0.55 8.25 8.65 1sq2N1 ILE 49 HA -0.16 0.07 0.66 -0.75 4.18 4.00 1sq2N1 ILE 49 HB -0.05 -0.05 -0.04 -0.04 1.89 1.72 1sq2N1 ILE 49 HG12 -0.20 0.03 -0.14 -0.04 1.49 1.13 1sq2N1 ILE 49 HG13 -0.03 -0.01 -0.23 -0.04 1.21 0.90 1sq2N1 ILE 49 HG23 -0.74 -0.01 -0.35 -0.04 0.93 -0.20 1sq2N1 ILE 49 HD13 0.12 -0.01 -0.26 -0.04 0.88 0.69 1sq2N1 SER 50 H -0.14 0.14 0.11 -0.55 8.46 8.03 1sq2N1 SER 50 HA -0.03 0.07 0.69 -0.75 4.49 4.47 1sq2N1 SER 50 HB2 -0.02 -0.01 0.10 -0.04 3.95 3.99 1sq2N1 SER 50 HB3 0.00 -0.01 0.08 -0.04 3.93 3.96 1sq2N1 LYS 51 H -0.00 0.12 0.17 -0.55 8.42 8.16 1sq2N1 LYS 51 HA 0.01 0.07 0.57 -0.75 4.32 4.22 1sq2N1 LYS 51 HB2 0.03 -0.02 0.12 -0.04 1.87 1.96 1sq2N1 LYS 51 HB3 0.02 -0.01 0.05 -0.04 1.79 1.81 1sq2N1 LYS 51 HG2 0.04 -0.02 -0.07 -0.04 1.46 1.37 1sq2N1 LYS 51 HG3 0.06 0.06 0.07 -0.04 1.46 1.61 1sq2N1 LYS 51 HD2 0.07 -0.00 0.03 -0.04 1.69 1.74 1sq2N1 LYS 51 HD3 0.10 -0.05 -0.03 -0.04 1.68 1.67 1sq2N1 LYS 51 HE2 0.40 -0.08 -0.16 -0.04 2.99 3.10 1sq2N1 LYS 51 HE3 0.13 0.04 0.04 -0.04 2.99 3.16 1sq2N1 GLY 52 H 0.08 0.62 0.30 -0.55 8.43 8.89 1sq2N1 GLY 52 HA2 0.03 -0.01 0.38 -0.51 4.01 3.90 1sq2N1 GLY 52 HA3 0.04 0.17 0.78 -0.51 4.01 4.50 1sq2N1 GLY 53 H 0.02 0.14 0.12 -0.55 8.43 8.15 1sq2N1 GLY 53 HA2 -0.01 0.04 0.35 -0.51 4.01 3.88 1sq2N1 GLY 53 HA3 0.01 0.02 0.48 -0.51 4.01 4.00 1sq2N1 ARG 54 H -0.08 0.17 0.28 -0.55 8.46 8.28 1sq2N1 ARG 54 HA -0.16 0.04 0.40 -0.75 4.34 3.88 1sq2N1 ARG 54 HB2 -0.64 0.04 0.07 -0.04 1.90 1.32 1sq2N1 ARG 54 HB3 -0.47 0.03 0.07 -0.04 1.80 1.39 1sq2N1 ARG 54 HG2 -0.15 0.03 0.02 -0.04 1.67 1.52 1sq2N1 ARG 54 HG3 -0.12 -0.08 0.09 -0.04 1.67 1.51 1sq2N1 ARG 54 HD2 -0.09 -0.03 0.01 -0.04 3.22 3.06 1sq2N1 ARG 54 HD3 -0.22 -0.01 0.01 -0.04 3.22 2.95 1sq2N1 TYR 55 H 0.02 0.51 -0.36 -0.55 8.29 7.91 1sq2N1 TYR 55 HA -0.12 0.23 0.74 -0.75 4.56 4.65 1sq2N1 TYR 55 HB2 -0.05 0.11 0.28 -0.04 3.06 3.36 1sq2N1 TYR 55 HB3 -0.12 -0.05 -0.03 -0.04 2.98 2.74 1sq2N1 TYR 55 HD2 -0.06 0.09 -0.01 -0.04 7.15 7.13 1sq2N1 TYR 55 HE2 0.05 -0.01 -0.06 -0.04 6.85 6.79 1sq2N1 VAL 56 H -0.08 0.81 0.30 -0.55 8.24 8.72 1sq2N1 VAL 56 HA -0.03 0.08 0.88 -0.75 4.13 4.30 1sq2N1 VAL 56 HB -0.07 -0.02 0.13 -0.04 2.12 2.12 1sq2N1 VAL 56 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.74 1sq2N1 VAL 56 HG23 -0.04 0.00 -0.27 -0.04 0.95 0.60 1sq2N1 GLU 57 H -0.03 0.15 0.16 -0.55 8.60 8.34 1sq2N1 GLU 57 HA -0.10 0.35 1.03 -0.75 4.29 4.82 1sq2N1 GLU 57 HB2 -0.03 -0.04 -0.01 -0.04 2.09 1.97 1sq2N1 GLU 57 HB3 0.06 -0.03 0.05 -0.04 1.99 2.02 1sq2N1 GLU 57 HG2 0.20 -0.04 -0.27 -0.04 2.34 2.19 1sq2N1 GLU 57 HG3 0.27 0.10 -0.08 -0.04 2.34 2.59 1sq2N1 THR 58 H 0.04 0.61 0.30 -0.55 8.28 8.68 1sq2N1 THR 58 HA 0.05 0.17 0.92 -0.75 4.39 4.78 1sq2N1 THR 58 HB 0.04 -0.05 0.12 -0.04 4.32 4.39 1sq2N1 THR 58 HG23 0.04 0.00 -0.13 -0.04 1.22 1.09 1sq2N1 VAL 59 H 0.08 0.20 0.13 -0.55 8.24 8.10 1sq2N1 VAL 59 HA 0.19 0.26 1.07 -0.75 4.13 4.90 1sq2N1 VAL 59 HB 0.07 -0.03 0.06 -0.04 2.12 2.18 1sq2N1 VAL 59 HG13 0.07 0.00 -0.13 -0.04 0.97 0.87 1sq2N1 VAL 59 HG23 0.14 -0.01 -0.12 -0.04 0.95 0.92 1sq2N1 ASN 60 H 0.13 0.95 0.21 -0.55 8.53 9.27 1sq2N1 ASN 60 HA 0.05 0.13 0.70 -0.75 4.76 4.89 1sq2N1 ASN 60 HB2 0.05 0.09 -0.02 -0.04 2.88 2.96 1sq2N1 ASN 60 HB3 0.07 -0.01 0.17 -0.04 2.79 2.98 1sq2N1 ASN 60 HD21 0.02 0.03 0.01 -0.04 7.03 7.05 1sq2N1 ASN 60 HD22 0.03 0.06 -0.00 -0.04 7.74 7.79 1sq2N1 SER 61 H 0.04 0.21 0.05 -0.55 8.46 8.21 1sq2N1 SER 61 HA 0.04 0.12 0.43 -0.75 4.49 4.32 1sq2N1 SER 61 HB2 0.02 0.09 0.13 -0.04 3.95 4.15 1sq2N1 SER 61 HB3 0.02 0.05 0.09 -0.04 3.93 4.06 1sq2N1 GLY 62 H 0.03 0.03 -0.14 -0.55 8.43 7.81 1sq2N1 GLY 62 HA2 0.02 0.10 0.31 -0.51 4.01 3.92 1sq2N1 GLY 62 HA3 0.02 0.02 0.30 -0.51 4.01 3.84 1sq2N1 SER 63 H 0.03 0.04 -0.22 -0.55 8.46 7.77 1sq2N1 SER 63 HA 0.02 0.21 0.66 -0.75 4.49 4.62 1sq2N1 SER 63 HB2 0.02 0.04 0.12 -0.04 3.95 4.09 1sq2N1 SER 63 HB3 0.02 -0.05 0.02 -0.04 3.93 3.88 1sq2N1 LYS 64 H 0.04 0.23 -0.49 -0.55 8.42 7.65 1sq2N1 LYS 64 HA 0.07 -0.02 0.36 -0.75 4.32 3.98 1sq2N1 LYS 64 HB2 0.02 0.19 0.20 -0.04 1.87 2.23 1sq2N1 LYS 64 HB3 0.03 -0.10 0.23 -0.04 1.79 1.91 1sq2N1 LYS 64 HG2 -0.00 -0.07 0.12 -0.04 1.46 1.47 1sq2N1 LYS 64 HG3 -0.01 0.06 -0.16 -0.04 1.46 1.31 1sq2N1 LYS 64 HD2 -0.08 0.05 0.01 -0.04 1.69 1.62 1sq2N1 LYS 64 HD3 -0.12 -0.03 -0.00 -0.04 1.68 1.49 1sq2N1 LYS 64 HE2 -0.04 -0.13 -0.01 -0.04 2.99 2.76 1sq2N1 LYS 64 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.86 1sq2N1 SER 65 H 0.13 0.44 0.05 -0.55 8.46 8.52 1sq2N1 SER 65 HA 0.13 0.29 0.93 -0.75 4.49 5.08 1sq2N1 SER 65 HB2 0.08 -0.14 0.02 -0.04 3.95 3.86 1sq2N1 SER 65 HB3 0.06 0.01 -0.02 -0.04 3.93 3.94 1sq2N1 PHE 66 H -0.01 0.74 0.34 -0.55 8.34 8.86 1sq2N1 PHE 66 HA 0.14 0.23 0.86 -0.75 4.62 5.09 1sq2N1 PHE 66 HB2 0.30 -0.01 -0.01 -0.04 3.15 3.39 1sq2N1 PHE 66 HB3 0.12 0.03 -0.05 -0.04 3.06 3.12 1sq2N1 PHE 66 HD2 0.02 -0.04 -0.31 -0.04 7.28 6.91 1sq2N1 PHE 66 HE2 -0.26 -0.01 -0.15 -0.04 7.38 6.92 1sq2N1 PHE 66 HZ -0.12 -0.02 -0.28 -0.04 7.32 6.86 1sq2N1 SER 67 H 0.27 0.59 0.36 -0.55 8.46 9.13 1sq2N1 SER 67 HA 0.23 0.27 1.18 -0.75 4.49 5.42 1sq2N1 SER 67 HB2 0.06 -0.05 -0.04 -0.04 3.95 3.88 1sq2N1 SER 67 HB3 0.05 -0.04 0.13 -0.04 3.93 4.03 1sq2N1 LEU 68 H -0.32 0.62 0.34 -0.55 8.37 8.47 1sq2N1 LEU 68 HA -0.49 0.21 0.92 -0.75 4.35 4.24 1sq2N1 LEU 68 HB2 -3.00 -0.03 -0.12 -0.04 1.64 -1.55 1sq2N1 LEU 68 HB3 -1.11 -0.04 0.02 -0.04 1.64 0.47 1sq2N1 LEU 68 HG -0.40 0.08 -0.38 -0.04 1.64 0.90 1sq2N1 LEU 68 HD13 -0.64 0.00 -0.28 -0.04 0.93 -0.03 1sq2N1 LEU 68 HD23 -0.45 -0.01 -0.20 -0.04 0.89 0.19 1sq2N1 ARG 69 H -0.20 0.75 0.31 -0.55 8.46 8.77 1sq2N1 ARG 69 HA -0.15 0.40 1.10 -0.75 4.34 4.93 1sq2N1 ARG 69 HB2 -0.09 -0.04 0.04 -0.04 1.90 1.76 1sq2N1 ARG 69 HB3 -0.10 0.00 0.19 -0.04 1.80 1.85 1sq2N1 ARG 69 HG2 -0.10 -0.01 -0.26 -0.04 1.67 1.26 1sq2N1 ARG 69 HG3 -0.09 0.02 -0.07 -0.04 1.67 1.50 1sq2N1 ARG 69 HD2 -0.06 -0.01 -0.06 -0.04 3.22 3.05 1sq2N1 ARG 69 HD3 -0.06 -0.01 -0.07 -0.04 3.22 3.04 1sq2N1 ILE 70 H -0.15 0.67 0.29 -0.55 8.25 8.51 1sq2N1 ILE 70 HA -0.22 0.26 0.91 -0.75 4.18 4.37 1sq2N1 ILE 70 HB -0.16 -0.10 0.10 -0.04 1.89 1.69 1sq2N1 ILE 70 HG12 0.10 0.02 -0.18 -0.04 1.49 1.40 1sq2N1 ILE 70 HG13 -0.18 -0.01 -0.27 -0.04 1.21 0.71 1sq2N1 ILE 70 HG23 -0.24 0.02 -0.17 -0.04 0.93 0.50 1sq2N1 ILE 70 HD13 -0.16 -0.00 -0.14 -0.04 0.88 0.54 1sq2N1 ASN 71 H -0.22 0.58 0.24 -0.55 8.53 8.59 1sq2N1 ASN 71 HA -0.10 0.07 0.76 -0.75 4.76 4.73 1sq2N1 ASN 71 HB2 -0.12 0.03 0.10 -0.04 2.88 2.85 1sq2N1 ASN 71 HB3 -0.08 -0.03 0.06 -0.04 2.79 2.70 1sq2N1 ASN 71 HD21 -0.08 -0.04 -0.09 -0.04 7.03 6.79 1sq2N1 ASN 71 HD22 -0.10 0.09 -0.01 -0.04 7.74 7.69 1sq2N1 ASP 72 H -0.07 0.19 0.04 -0.55 8.40 8.01 1sq2N1 ASP 72 HA -0.05 0.07 0.31 -0.75 4.63 4.20 1sq2N1 ASP 72 HB2 -0.08 0.12 -0.05 -0.04 2.71 2.66 1sq2N1 ASP 72 HB3 -0.05 -0.02 0.12 -0.04 2.70 2.70 1sq2N1 LEU 73 H -0.06 0.64 -0.03 -0.55 8.37 8.38 1sq2N1 LEU 73 HA -0.05 0.07 0.21 -0.75 4.35 3.83 1sq2N1 LEU 73 HB2 -0.03 -0.01 -0.06 -0.04 1.64 1.49 1sq2N1 LEU 73 HB3 -0.02 -0.01 -0.16 -0.04 1.64 1.40 1sq2N1 LEU 73 HG -0.07 0.15 -0.16 -0.04 1.64 1.51 1sq2N1 LEU 73 HD13 -0.05 -0.04 -0.40 -0.04 0.93 0.40 1sq2N1 LEU 73 HD23 -0.07 -0.01 -0.17 -0.04 0.89 0.60 1sq2N1 THR 74 H -0.00 0.17 0.18 -0.55 8.28 8.07 1sq2N1 THR 74 HA -0.01 0.20 0.77 -0.75 4.39 4.60 1sq2N1 THR 74 HB 0.00 -0.05 0.20 -0.04 4.32 4.42 1sq2N1 THR 74 HG23 -0.01 0.08 -0.07 -0.04 1.22 1.17 1sq2N1 VAL 75 H 0.01 0.20 0.14 -0.55 8.24 8.03 1sq2N1 VAL 75 HA 0.02 0.18 0.31 -0.75 4.13 3.88 1sq2N1 VAL 75 HB 0.01 0.06 0.14 -0.04 2.12 2.30 1sq2N1 VAL 75 HG13 0.01 0.02 0.05 -0.04 0.97 1.01 1sq2N1 VAL 75 HG23 0.01 0.00 0.02 -0.04 0.95 0.94 1sq2N1 GLU 76 H 0.02 0.02 -0.29 -0.55 8.60 7.80 1sq2N1 GLU 76 HA 0.03 0.12 0.45 -0.75 4.29 4.13 1sq2N1 GLU 76 HB2 0.03 -0.01 -0.00 -0.04 2.09 2.06 1sq2N1 GLU 76 HB3 0.03 0.05 0.08 -0.04 1.99 2.11 1sq2N1 GLU 76 HG2 0.01 -0.10 0.03 -0.04 2.34 2.24 1sq2N1 GLU 76 HG3 0.02 0.04 0.02 -0.04 2.34 2.37 1sq2N1 ASP 77 H 0.05 0.38 -0.41 -0.55 8.40 7.87 1sq2N1 ASP 77 HA 0.15 0.14 0.57 -0.75 4.63 4.74 1sq2N1 ASP 77 HB2 0.06 0.06 -0.00 -0.04 2.71 2.79 1sq2N1 ASP 77 HB3 0.16 0.00 0.01 -0.04 2.70 2.83 1sq2N1 GLY 78 H 0.07 0.32 -0.28 -0.55 8.43 7.99 1sq2N1 GLY 78 HA2 0.11 0.10 0.44 -0.51 4.01 4.15 1sq2N1 GLY 78 HA3 0.06 -0.04 0.41 -0.51 4.01 3.92 1sq2N1 GLY 79 H 0.14 0.59 0.48 -0.55 8.43 9.10 1sq2N1 GLY 79 HA2 0.02 -0.11 0.41 -0.51 4.01 3.82 1sq2N1 GLY 79 HA3 -0.03 0.22 0.94 -0.51 4.01 4.63 1sq2N1 THR 80 H -0.08 0.52 0.36 -0.55 8.28 8.54 1sq2N1 THR 80 HA 0.14 0.36 1.24 -0.75 4.39 5.37 1sq2N1 THR 80 HB -0.03 -0.04 0.15 -0.04 4.32 4.35 1sq2N1 THR 80 HG23 0.06 0.01 -0.17 -0.04 1.22 1.08 1sq2N1 TYR 81 H 0.31 0.58 0.38 -0.55 8.29 9.01 1sq2N1 TYR 81 HA 0.14 0.33 1.06 -0.75 4.56 5.34 1sq2N1 TYR 81 HB2 0.14 0.00 0.09 -0.04 3.06 3.26 1sq2N1 TYR 81 HB3 0.24 -0.03 -0.02 -0.04 2.98 3.13 1sq2N1 TYR 81 HD2 0.10 0.03 -0.15 -0.04 7.15 7.10 1sq2N1 TYR 81 HE2 0.10 0.05 -0.15 -0.04 6.85 6.81 1sq2N1 ARG 82 H 0.30 0.58 0.32 -0.55 8.46 9.12 1sq2N1 ARG 82 HA 0.16 0.08 0.84 -0.75 4.34 4.67 1sq2N1 ARG 82 HB2 0.17 0.03 -0.30 -0.04 1.90 1.76 1sq2N1 ARG 82 HB3 0.32 -0.10 -0.06 -0.04 1.80 1.91 1sq2N1 ARG 82 HG2 0.15 0.08 -0.21 -0.04 1.67 1.65 1sq2N1 ARG 82 HG3 0.11 0.09 -0.07 -0.04 1.67 1.76 1sq2N1 ARG 82 HD2 0.19 -0.11 -0.15 -0.04 3.22 3.11 1sq2N1 ARG 82 HD3 0.11 0.19 -0.08 -0.04 3.22 3.39 1sq2N1 CYS 83 H -0.09 0.09 0.14 -0.55 8.50 8.10 1sq2N1 CYS 83 HA -0.84 0.28 1.02 -0.75 4.58 4.28 1sq2N1 CYS 83 HB2 -1.01 0.07 0.04 -0.04 2.97 2.03 1sq2N1 CYS 83 HB3 -1.80 -0.00 -0.04 -0.04 2.97 1.09 1sq2N1 GLY 84 H -0.32 0.59 0.35 -0.55 8.43 8.50 1sq2N1 GLY 84 HA2 0.06 0.14 0.79 -0.51 4.01 4.49 1sq2N1 GLY 84 HA3 0.10 0.02 0.23 -0.51 4.01 3.85 1sq2N1 LEU 85 H 0.03 0.62 0.32 -0.55 8.37 8.79 1sq2N1 LEU 85 HA -0.15 0.18 0.94 -0.75 4.35 4.56 1sq2N1 LEU 85 HB2 0.02 -0.13 0.21 -0.04 1.64 1.70 1sq2N1 LEU 85 HB3 -0.01 0.10 0.14 -0.04 1.64 1.83 1sq2N1 LEU 85 HG 0.07 0.08 0.10 -0.04 1.64 1.86 1sq2N1 LEU 85 HD13 0.17 -0.00 -0.02 -0.04 0.93 1.03 1sq2N1 LEU 85 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 1sq2N1 GLY 86 H -0.09 0.45 -0.12 -0.55 8.43 8.12 1sq2N1 GLY 86 HA2 0.02 0.17 0.61 -0.51 4.01 4.30 1sq2N1 GLY 86 HA3 -0.02 -0.08 0.06 -0.51 4.01 3.47 1sq2N1 VAL 87 H 0.09 0.57 0.21 -0.55 8.24 8.56 1sq2N1 VAL 87 HA 0.02 0.21 0.88 -0.75 4.13 4.48 1sq2N1 VAL 87 HB -0.00 -0.03 0.09 -0.04 2.12 2.13 1sq2N1 VAL 87 HG13 0.06 0.05 -0.25 -0.04 0.97 0.79 1sq2N1 VAL 87 HG23 0.11 0.01 -0.17 -0.04 0.95 0.86 1sq2N1 ALA 88 H -0.01 0.24 0.15 -0.55 8.40 8.23 1sq2N1 ALA 88 HA -0.02 0.07 0.34 -0.75 4.34 3.97 1sq2N1 ALA 88 HB3 -0.05 0.05 -0.06 -0.04 1.41 1.31 1sq2N1 GLY 89 H 0.01 -0.02 -0.42 -0.55 8.43 7.45 1sq2N1 GLY 89 HA2 0.01 -0.02 0.27 -0.51 4.01 3.76 1sq2N1 GLY 89 HA3 0.01 0.16 0.56 -0.51 4.01 4.23 1sq2N1 GLY 90 H 0.03 0.07 -0.15 -0.55 8.43 7.84 1sq2N1 GLY 90 HA2 0.01 -0.08 0.17 -0.51 4.01 3.59 1sq2N1 GLY 90 HA3 0.02 0.19 0.35 -0.51 4.01 4.06 1sq2N1 TYR 91 H 0.15 0.42 -0.04 -0.55 8.29 8.27 1sq2N1 TYR 91 HA 0.01 0.11 0.71 -0.75 4.56 4.64 1sq2N1 TYR 91 HB2 -0.01 0.06 0.01 -0.04 3.06 3.08 1sq2N1 TYR 91 HB3 -0.02 -0.01 -0.00 -0.04 2.98 2.91 1sq2N1 TYR 91 HD2 -0.00 -0.02 -0.15 -0.04 7.15 6.94 1sq2N1 TYR 91 HE2 0.00 -0.03 -0.11 -0.04 6.85 6.67 1sq2N1 CYS 92 H -0.57 0.25 0.19 -0.55 8.50 7.82 1sq2N1 CYS 92 HA -0.06 0.15 0.77 -0.75 4.58 4.68 1sq2N1 CYS 92 HB2 -0.14 0.02 0.06 -0.04 2.97 2.87 1sq2N1 CYS 92 HB3 -0.06 -0.06 -0.10 -0.04 2.97 2.72 1sq2N1 ASP 93 H 0.14 0.33 -0.02 -0.55 8.40 8.30 1sq2N1 ASP 93 HA 0.03 0.07 0.40 -0.75 4.63 4.38 1sq2N1 ASP 93 HB2 -0.16 0.21 -0.15 -0.04 2.71 2.58 1sq2N1 ASP 93 HB3 0.06 -0.04 -0.09 -0.04 2.70 2.59 1sq2N1 TYR 94 H -0.04 0.22 0.01 -0.55 8.29 7.93 1sq2N1 TYR 94 HA -1.09 0.11 0.19 -0.75 4.56 3.02 1sq2N1 TYR 94 HB2 -0.50 0.00 -0.06 -0.04 3.06 2.47 1sq2N1 TYR 94 HB3 -0.22 0.02 0.02 -0.04 2.98 2.76 1sq2N1 TYR 94 HD2 -0.32 -0.01 -0.14 -0.04 7.15 6.63 1sq2N1 TYR 94 HE2 -0.08 0.06 -0.12 -0.04 6.85 6.66 1sq2N1 ALA 95 H -0.08 0.06 -0.36 -0.55 8.40 7.48 1sq2N1 ALA 95 HA -0.27 0.13 0.31 -0.75 4.34 3.75 1sq2N1 ALA 95 HB3 -0.02 0.02 -0.02 -0.04 1.41 1.35 1sq2N1 LEU 96 H -0.10 0.45 -0.40 -0.55 8.37 7.77 1sq2N1 LEU 96 HA 0.01 -0.01 0.40 -0.75 4.35 4.00 1sq2N1 LEU 96 HB2 -0.02 0.11 -0.03 -0.04 1.64 1.67 1sq2N1 LEU 96 HB3 0.03 0.03 -0.15 -0.04 1.64 1.51 1sq2N1 LEU 96 HG 0.09 -0.08 -0.06 -0.04 1.64 1.55 1sq2N1 LEU 96 HD13 0.11 -0.01 -0.08 -0.04 0.93 0.92 1sq2N1 LEU 96 HD23 0.11 -0.01 -0.13 -0.04 0.89 0.82 1sq2N1 CYS 97 H -0.33 0.41 -0.40 -0.55 8.50 7.64 1sq2N1 CYS 97 HA -0.11 0.01 0.17 -0.75 4.58 3.90 1sq2N1 CYS 97 HB2 -0.62 0.10 0.01 -0.04 2.97 2.43 1sq2N1 CYS 97 HB3 -0.21 0.02 -0.01 -0.04 2.97 2.72 1sq2N1 SER 98 H -0.18 0.28 -0.48 -0.55 8.46 7.54 1sq2N1 SER 98 HA -0.08 0.20 0.79 -0.75 4.49 4.64 1sq2N1 SER 98 HB2 -0.10 0.03 0.02 -0.04 3.95 3.85 1sq2N1 SER 98 HB3 -0.06 -0.03 0.13 -0.04 3.93 3.92 1sq2N1 SER 99 H -0.05 0.47 -0.24 -0.55 8.46 8.09 1sq2N1 SER 99 HA -0.01 0.13 0.67 -0.75 4.49 4.52 1sq2N1 SER 99 HB2 0.18 -0.09 0.13 -0.04 3.95 4.13 1sq2N1 SER 99 HB3 0.05 0.07 0.06 -0.04 3.93 4.08 1sq2N1 ARG 100 H -0.15 0.10 0.16 -0.55 8.46 8.02 1sq2N1 ARG 100 HA -0.15 0.25 0.69 -0.75 4.34 4.37 1sq2N1 ARG 100 HB2 -0.27 0.03 0.17 -0.04 1.90 1.78 1sq2N1 ARG 100 HB3 -0.24 0.00 0.12 -0.04 1.80 1.65 1sq2N1 ARG 100 HG2 -1.18 -0.07 0.00 -0.04 1.67 0.38 1sq2N1 ARG 100 HG3 -1.10 0.02 -0.21 -0.04 1.67 0.34 1sq2N1 ARG 100 HD2 -0.48 -0.02 -0.02 -0.04 3.22 2.66 1sq2N1 ARG 100 HD3 -0.29 0.02 0.01 -0.04 3.22 2.91 1sq2N1 TYR 101 H 0.02 0.01 -0.40 -0.55 8.29 7.37 1sq2N1 TYR 101 HA -0.06 0.17 0.52 -0.75 4.56 4.44 1sq2N1 TYR 101 HB2 -0.02 -0.01 -0.01 -0.04 3.06 2.98 1sq2N1 TYR 101 HB3 -0.03 -0.02 0.06 -0.04 2.98 2.94 1sq2N1 TYR 101 HD2 -0.03 0.01 -0.01 -0.04 7.15 7.07 1sq2N1 TYR 101 HE2 -0.03 0.01 -0.02 -0.04 6.85 6.77 1sq2N1 ALA 102 H 0.01 0.40 -0.16 -0.55 8.40 8.11 1sq2N1 ALA 102 HA 0.01 0.08 0.58 -0.75 4.34 4.26 1sq2N1 ALA 102 HB3 0.04 0.03 -0.19 -0.04 1.41 1.25 1sq2N1 GLU 103 H 0.04 0.16 0.23 -0.55 8.60 8.48 1sq2N1 GLU 103 HA 0.01 0.25 0.71 -0.75 4.29 4.51 1sq2N1 GLU 103 HB2 0.09 -0.08 -0.05 -0.04 2.09 2.01 1sq2N1 GLU 103 HB3 0.05 0.01 0.01 -0.04 1.99 2.02 1sq2N1 GLU 103 HG2 0.04 0.15 -0.08 -0.04 2.34 2.41 1sq2N1 GLU 103 HG3 0.09 -0.12 -0.42 -0.04 2.34 1.85 1sq2N1 CYS 104 H 0.01 0.34 0.25 -0.55 8.50 8.55 1sq2N1 CYS 104 HA 0.04 0.06 1.01 -0.75 4.58 4.94 1sq2N1 CYS 104 HB2 -0.01 0.05 0.04 -0.04 2.97 3.01 1sq2N1 CYS 104 HB3 0.06 0.11 0.11 -0.04 2.97 3.21 1sq2N1 GLY 105 H -0.01 0.48 0.26 -0.55 8.43 8.61 1sq2N1 GLY 105 HA2 -0.00 0.37 0.71 -0.51 4.01 4.58 1sq2N1 GLY 105 HA3 -0.02 -0.12 0.38 -0.51 4.01 3.73 1sq2N1 ASP 106 H 0.02 0.11 0.26 -0.55 8.40 8.24 1sq2N1 ASP 106 HA 0.03 0.14 0.50 -0.75 4.63 4.56 1sq2N1 ASP 106 HB2 0.02 0.02 0.19 -0.04 2.71 2.89 1sq2N1 ASP 106 HB3 0.03 0.01 0.17 -0.04 2.70 2.86 1sq2N1 GLY 107 H 0.06 -0.11 -0.23 -0.55 8.43 7.59 1sq2N1 GLY 107 HA2 0.12 0.14 0.39 -0.51 4.01 4.15 1sq2N1 GLY 107 HA3 0.08 0.14 0.55 -0.51 4.01 4.28 1sq2N1 THR 108 H 0.16 0.45 0.31 -0.55 8.28 8.65 1sq2N1 THR 108 HA 0.08 0.33 0.72 -0.75 4.39 4.77 1sq2N1 THR 108 HB 0.17 -0.15 0.08 -0.04 4.32 4.38 1sq2N1 THR 108 HG23 0.05 -0.02 -0.42 -0.04 1.22 0.79 1sq2N1 ALA 109 H 0.07 0.72 0.32 -0.55 8.40 8.96 1sq2N1 ALA 109 HA 0.10 0.11 0.81 -0.75 4.34 4.61 1sq2N1 ALA 109 HB3 0.05 -0.02 0.16 -0.04 1.41 1.56 1sq2N1 VAL 110 H 0.17 0.82 0.46 -0.55 8.24 9.14 1sq2N1 VAL 110 HA 0.05 0.26 1.03 -0.75 4.13 4.72 1sq2N1 VAL 110 HB 0.26 0.05 0.20 -0.04 2.12 2.60 1sq2N1 VAL 110 HG13 0.01 -0.03 -0.30 -0.04 0.97 0.60 1sq2N1 VAL 110 HG23 -0.05 0.01 -0.16 -0.04 0.95 0.71 1sq2N1 THR 111 H 0.03 0.66 0.40 -0.55 8.28 8.82 1sq2N1 THR 111 HA 0.04 0.09 0.88 -0.75 4.39 4.64 1sq2N1 THR 111 HB 0.02 -0.04 0.21 -0.04 4.32 4.46 1sq2N1 THR 111 HG23 0.02 -0.01 -0.11 -0.04 1.22 1.08 1sq2N1 VAL 112 H 0.03 0.22 0.10 -0.55 8.24 8.04 1sq2N1 VAL 112 HA 0.01 0.28 0.91 -0.75 4.13 4.58 1sq2N1 VAL 112 HB 0.02 -0.03 -0.07 -0.04 2.12 1.99 1sq2N1 VAL 112 HG13 0.00 0.00 -0.61 -0.04 0.97 0.33 1sq2N1 VAL 112 HG23 0.02 -0.00 -0.36 -0.04 0.95 0.56 1sq2N1 ASN 113 H 0.00 0.70 0.17 -0.55 8.53 8.85 1sq2N1 ASN 113 HA 0.01 0.20 0.60 -0.75 4.76 4.81 1sq2N1 ASN 113 HB2 0.00 0.02 0.12 -0.04 2.88 2.98 1sq2N1 ASN 113 HB3 0.00 0.02 0.08 -0.04 2.79 2.85 1sq2N1 ASN 113 HD21 0.00 0.01 -0.07 -0.04 7.03 6.92 1sq2N1 ASN 113 HD22 0.00 0.00 -0.08 -0.04 7.74 7.62