============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 4 1.000 60.242 73.038 126.552 -99.200 -91.000 HIS 6 0.900 69.268 72.913 119.881 -99.200 -91.000 HIS 12 0.900 54.365 63.729 109.053 -99.200 -91.000 TYR 16 0.840 42.955 69.346 116.710 -99.200 -91.000 PHE 21 1.000 42.012 83.081 132.500 -99.200 -91.000 PHE 26 1.000 38.296 71.449 141.088 -99.200 -91.000 HIS 28 0.900 31.293 65.969 132.757 -99.200 -91.000 TYR 29 0.840 37.371 66.269 141.772 -99.200 -91.000 PHE 30 1.000 32.817 65.133 143.900 -99.200 -91.000 PHE 52 1.000 51.985 47.684 152.360 -99.200 -91.000 PHE 55 1.000 53.197 45.212 159.606 -99.200 -91.000 TYR 56 0.840 45.524 42.875 160.453 -99.200 -91.000 TYR 59 0.840 50.285 44.911 164.920 -99.200 -91.000 TRP 61 1.040 51.293 33.909 165.675 -99.200 -91.000 TRP6 61 1.020 53.661 33.946 165.859 -99.200 -91.000 PHE 66 1.000 56.372 40.290 174.390 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sqvG1 GLY 1 HA2 -0.01 -0.04 0.13 -0.51 4.01 3.58 1sqvG1 GLY 1 HA3 -0.01 -0.07 0.19 -0.51 4.01 3.61 1sqvG1 ARG 2 H -0.03 0.17 0.12 -0.55 8.46 8.17 1sqvG1 ARG 2 HA -0.00 0.19 0.74 -0.75 4.34 4.52 1sqvG1 ARG 2 HB2 -0.07 -0.06 -0.09 -0.04 1.90 1.63 1sqvG1 ARG 2 HB3 -0.03 0.07 0.04 -0.04 1.80 1.84 1sqvG1 ARG 2 HG2 -0.02 0.20 -0.30 -0.04 1.67 1.51 1sqvG1 ARG 2 HG3 -0.03 -0.11 -0.28 -0.04 1.67 1.21 1sqvG1 ARG 2 HD2 -0.03 0.05 -0.02 -0.04 3.22 3.18 1sqvG1 ARG 2 HD3 -0.03 -0.01 -0.06 -0.04 3.22 3.08 1sqvG1 GLN 3 H 0.01 0.26 0.09 -0.55 8.47 8.29 1sqvG1 GLN 3 HA -0.05 0.14 0.49 -0.75 4.36 4.19 1sqvG1 GLN 3 HB2 0.01 0.01 -0.03 -0.04 2.15 2.10 1sqvG1 GLN 3 HB3 0.02 0.05 -0.00 -0.04 2.02 2.05 1sqvG1 GLN 3 HG2 0.02 0.02 -0.10 -0.04 2.40 2.30 1sqvG1 GLN 3 HG3 0.00 -0.04 -0.41 -0.04 2.39 1.91 1sqvG1 GLN 3 HE21 0.04 0.08 -0.07 -0.04 6.97 6.99 1sqvG1 GLN 3 HE22 0.02 -0.07 -0.40 -0.04 7.69 7.20 1sqvG1 PHE 4 H 0.14 0.16 0.16 -0.55 8.34 8.25 1sqvG1 PHE 4 HA -0.00 0.00 0.52 -0.75 4.62 4.39 1sqvG1 PHE 4 HB2 -0.02 0.02 0.11 -0.04 3.15 3.22 1sqvG1 PHE 4 HB3 -0.02 0.02 -0.02 -0.04 3.06 3.00 1sqvG1 PHE 4 HD2 -0.01 -0.02 0.07 -0.04 7.28 7.28 1sqvG1 PHE 4 HE2 -0.01 0.02 0.01 -0.04 7.38 7.37 1sqvG1 PHE 4 HZ -0.00 0.02 0.01 -0.04 7.32 7.30 1sqvG1 GLY 5 H 0.15 0.10 0.17 -0.55 8.43 8.31 1sqvG1 GLY 5 HA2 0.05 0.02 0.40 -0.51 4.01 3.97 1sqvG1 GLY 5 HA3 -0.04 0.21 0.79 -0.51 4.01 4.46 1sqvG1 HIS 6 H 0.09 0.36 -0.10 -0.55 8.41 8.23 1sqvG1 HIS 6 HA 0.01 0.17 0.71 -0.75 4.63 4.77 1sqvG1 HIS 6 HB2 0.01 0.05 -0.03 -0.04 3.26 3.25 1sqvG1 HIS 6 HB3 -0.01 0.01 0.19 -0.04 3.20 3.35 1sqvG1 HIS 6 HD2 0.01 0.19 -0.13 -0.04 6.97 6.99 1sqvG1 HIS 6 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.66 1sqvG1 LEU 7 H 0.07 -0.03 -0.05 -0.55 8.37 7.81 1sqvG1 LEU 7 HA -0.01 0.17 0.48 -0.75 4.35 4.23 1sqvG1 LEU 7 HB2 0.01 -0.09 0.17 -0.04 1.64 1.69 1sqvG1 LEU 7 HB3 -0.04 0.05 0.02 -0.04 1.64 1.63 1sqvG1 LEU 7 HG -0.09 -0.01 -0.18 -0.04 1.64 1.32 1sqvG1 LEU 7 HD13 -0.31 -0.00 -0.04 -0.04 0.93 0.54 1sqvG1 LEU 7 HD23 -0.17 0.03 -0.25 -0.04 0.89 0.46 1sqvG1 THR 8 H 0.02 0.14 0.14 -0.55 8.28 8.03 1sqvG1 THR 8 HA -0.00 0.17 0.55 -0.75 4.39 4.36 1sqvG1 THR 8 HB -0.01 0.08 -0.27 -0.04 4.32 4.09 1sqvG1 THR 8 HG23 0.00 -0.00 -0.22 -0.04 1.22 0.96 1sqvG1 ARG 9 H -0.00 0.20 0.14 -0.55 8.46 8.24 1sqvG1 ARG 9 HA -0.00 0.14 0.64 -0.75 4.34 4.36 1sqvG1 ARG 9 HB2 -0.01 0.03 -0.01 -0.04 1.90 1.87 1sqvG1 ARG 9 HB3 -0.01 -0.00 0.12 -0.04 1.80 1.87 1sqvG1 ARG 9 HG2 -0.03 -0.02 -0.29 -0.04 1.67 1.29 1sqvG1 ARG 9 HG3 -0.03 0.00 -0.06 -0.04 1.67 1.54 1sqvG1 ARG 9 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.15 1sqvG1 ARG 9 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.13 1sqvG1 VAL 10 H -0.03 0.28 0.18 -0.55 8.24 8.12 1sqvG1 VAL 10 HA -0.03 0.17 0.91 -0.75 4.13 4.43 1sqvG1 VAL 10 HB -0.01 -0.01 0.01 -0.04 2.12 2.06 1sqvG1 VAL 10 HG13 -0.01 0.00 -0.12 -0.04 0.97 0.79 1sqvG1 VAL 10 HG23 0.00 0.02 -0.37 -0.04 0.95 0.56 1sqvG1 ARG 11 H -0.08 0.33 0.19 -0.55 8.46 8.35 1sqvG1 ARG 11 HA -0.24 0.13 0.87 -0.75 4.34 4.34 1sqvG1 ARG 11 HB2 -0.32 0.03 0.05 -0.04 1.90 1.61 1sqvG1 ARG 11 HB3 -0.96 0.02 0.02 -0.04 1.80 0.85 1sqvG1 ARG 11 HG2 -0.15 0.08 -0.32 -0.04 1.67 1.24 1sqvG1 ARG 11 HG3 -0.12 -0.01 -0.22 -0.04 1.67 1.28 1sqvG1 ARG 11 HD2 -0.07 0.01 -0.07 -0.04 3.22 3.04 1sqvG1 ARG 11 HD3 -0.09 0.01 -0.05 -0.04 3.22 3.05 1sqvG1 HIS 12 H -0.15 0.15 0.14 -0.55 8.41 8.01 1sqvG1 HIS 12 HA -0.01 0.02 0.23 -0.75 4.63 4.13 1sqvG1 HIS 12 HB2 0.00 0.15 0.03 -0.04 3.26 3.41 1sqvG1 HIS 12 HB3 0.00 0.01 0.15 -0.04 3.20 3.31 1sqvG1 HIS 12 HD2 0.00 0.06 -0.11 -0.04 6.97 6.87 1sqvG1 HIS 12 HE1 0.00 0.02 -0.01 -0.04 7.75 7.72 1sqvG1 VAL 13 H 0.01 0.12 -0.10 -0.55 8.24 7.71 1sqvG1 VAL 13 HA 0.03 0.16 0.58 -0.75 4.13 4.16 1sqvG1 VAL 13 HB -0.00 -0.05 -0.05 -0.04 2.12 1.98 1sqvG1 VAL 13 HG13 0.01 0.00 -0.25 -0.04 0.97 0.68 1sqvG1 VAL 13 HG23 0.02 0.05 -0.19 -0.04 0.95 0.80 1sqvG1 ILE 14 H -0.01 0.22 0.15 -0.55 8.25 8.06 1sqvG1 ILE 14 HA -0.13 0.11 0.66 -0.75 4.18 4.06 1sqvG1 ILE 14 HB -0.14 0.00 0.11 -0.04 1.89 1.82 1sqvG1 ILE 14 HG12 -0.04 -0.05 -0.23 -0.04 1.49 1.13 1sqvG1 ILE 14 HG13 0.00 0.05 0.03 -0.04 1.21 1.25 1sqvG1 ILE 14 HG23 -0.58 0.00 -0.14 -0.04 0.93 0.18 1sqvG1 ILE 14 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.79 1sqvG1 THR 15 H -0.14 0.20 0.14 -0.55 8.28 7.93 1sqvG1 THR 15 HA -0.04 0.17 0.89 -0.75 4.39 4.65 1sqvG1 THR 15 HB -0.06 -0.03 0.11 -0.04 4.32 4.30 1sqvG1 THR 15 HG23 0.01 -0.00 -0.21 -0.04 1.22 0.97 1sqvG1 TYR 16 H 0.16 0.21 0.06 -0.55 8.29 8.17 1sqvG1 TYR 16 HA 0.00 0.12 0.83 -0.75 4.56 4.76 1sqvG1 TYR 16 HB2 0.01 -0.00 0.08 -0.04 3.06 3.10 1sqvG1 TYR 16 HB3 0.01 0.04 -0.00 -0.04 2.98 2.99 1sqvG1 TYR 16 HD2 0.01 0.02 -0.00 -0.04 7.15 7.13 1sqvG1 TYR 16 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 1sqvG1 SER 17 H 0.07 0.17 0.13 -0.55 8.46 8.29 1sqvG1 SER 17 HA 0.06 0.23 0.89 -0.75 4.49 4.91 1sqvG1 SER 17 HB2 0.02 -0.01 -0.04 -0.04 3.95 3.88 1sqvG1 SER 17 HB3 0.02 0.01 0.01 -0.04 3.93 3.93 1sqvG1 LEU 18 H 0.03 0.24 0.13 -0.55 8.37 8.21 1sqvG1 LEU 18 HA 0.03 0.12 0.74 -0.75 4.35 4.48 1sqvG1 LEU 18 HB2 0.03 -0.02 -0.17 -0.04 1.64 1.43 1sqvG1 LEU 18 HB3 0.02 0.04 -0.10 -0.04 1.64 1.56 1sqvG1 LEU 18 HG 0.03 -0.10 0.12 -0.04 1.64 1.65 1sqvG1 LEU 18 HD13 0.03 0.05 0.00 -0.04 0.93 0.97 1sqvG1 LEU 18 HD23 0.02 0.00 -0.11 -0.04 0.89 0.76 1sqvG1 SER 19 H 0.04 0.13 0.13 -0.55 8.46 8.21 1sqvG1 SER 19 HA 0.07 0.17 0.51 -0.75 4.49 4.49 1sqvG1 SER 19 HB2 0.05 0.07 0.09 -0.04 3.95 4.13 1sqvG1 SER 19 HB3 0.06 0.02 0.14 -0.04 3.93 4.11 1sqvG1 PRO 20 HA -0.05 0.15 0.32 -0.51 4.44 4.35 1sqvG1 PRO 20 HB2 -0.29 0.04 -0.03 -0.04 2.28 1.96 1sqvG1 PRO 20 HB3 -0.12 0.07 0.09 -0.04 2.02 2.02 1sqvG1 PRO 20 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 1sqvG1 PRO 20 HG3 -0.01 0.08 0.10 -0.04 2.03 2.17 1sqvG1 PRO 20 HD2 0.33 0.06 0.18 -0.04 3.68 4.21 1sqvG1 PRO 20 HD3 0.09 0.16 0.27 -0.04 3.65 4.14 1sqvG1 PHE 21 H 0.36 0.05 -0.37 -0.55 8.34 7.83 1sqvG1 PHE 21 HA -0.02 0.18 0.67 -0.75 4.62 4.70 1sqvG1 PHE 21 HB2 -0.01 -0.03 -0.01 -0.04 3.15 3.06 1sqvG1 PHE 21 HB3 -0.01 0.03 0.11 -0.04 3.06 3.15 1sqvG1 PHE 21 HD2 -0.01 -0.02 0.02 -0.04 7.28 7.22 1sqvG1 PHE 21 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 1sqvG1 PHE 21 HZ -0.01 0.01 -0.01 -0.04 7.32 7.26 1sqvG1 GLU 22 H 0.09 0.44 -0.37 -0.55 8.60 8.21 1sqvG1 GLU 22 HA 0.05 0.19 0.81 -0.75 4.29 4.58 1sqvG1 GLU 22 HB2 0.04 0.12 0.13 -0.04 2.09 2.34 1sqvG1 GLU 22 HB3 0.03 -0.02 0.14 -0.04 1.99 2.11 1sqvG1 GLU 22 HG2 0.07 -0.12 -0.19 -0.04 2.34 2.06 1sqvG1 GLU 22 HG3 0.04 -0.06 0.04 -0.04 2.34 2.31 1sqvG1 GLN 23 H -0.01 0.29 -0.25 -0.55 8.47 7.95 1sqvG1 GLN 23 HA -0.01 0.12 0.69 -0.75 4.36 4.40 1sqvG1 GLN 23 HB2 -0.03 0.02 -0.05 -0.04 2.15 2.06 1sqvG1 GLN 23 HB3 -0.00 -0.00 -0.31 -0.04 2.02 1.66 1sqvG1 GLN 23 HG2 -0.01 0.16 -0.15 -0.04 2.40 2.37 1sqvG1 GLN 23 HG3 -0.05 0.04 -0.22 -0.04 2.39 2.13 1sqvG1 GLN 23 HE21 -0.02 -0.03 -0.08 -0.04 6.97 6.80 1sqvG1 GLN 23 HE22 -0.04 0.10 -0.11 -0.04 7.69 7.60 1sqvG1 ARG 24 H -0.04 0.10 0.07 -0.55 8.46 8.04 1sqvG1 ARG 24 HA -0.06 0.06 0.55 -0.75 4.34 4.13 1sqvG1 ARG 24 HB2 -0.06 -0.03 0.03 -0.04 1.90 1.79 1sqvG1 ARG 24 HB3 -0.06 0.04 -0.48 -0.04 1.80 1.26 1sqvG1 ARG 24 HG2 -0.04 0.02 0.04 -0.04 1.67 1.66 1sqvG1 ARG 24 HG3 -0.04 -0.00 0.00 -0.04 1.67 1.59 1sqvG1 ARG 24 HD2 -0.12 -0.08 0.09 -0.04 3.22 3.06 1sqvG1 ARG 24 HD3 -0.08 0.00 0.10 -0.04 3.22 3.20 1sqvG1 ALA 25 H -0.13 0.13 0.16 -0.55 8.40 8.01 1sqvG1 ALA 25 HA -0.28 0.14 0.65 -0.75 4.34 4.10 1sqvG1 ALA 25 HB3 -0.39 0.00 0.10 -0.04 1.41 1.07 1sqvG1 PHE 26 H -0.07 0.08 -0.05 -0.55 8.34 7.75 1sqvG1 PHE 26 HA -0.17 0.28 0.79 -0.75 4.62 4.76 1sqvG1 PHE 26 HB2 -0.18 -0.03 0.18 -0.04 3.15 3.07 1sqvG1 PHE 26 HB3 -0.31 -0.07 0.07 -0.04 3.06 2.71 1sqvG1 PHE 26 HD2 -0.62 -0.01 0.01 -0.04 7.28 6.63 1sqvG1 PHE 26 HE2 -0.32 0.02 -0.02 -0.04 7.38 7.01 1sqvG1 PHE 26 HZ -0.18 0.02 -0.03 -0.04 7.32 7.09 1sqvG1 PRO 27 HA -0.15 0.07 0.67 -0.51 4.44 4.52 1sqvG1 PRO 27 HB2 -0.02 0.03 -0.03 -0.04 2.28 2.22 1sqvG1 PRO 27 HB3 -0.08 0.00 0.02 -0.04 2.02 1.92 1sqvG1 PRO 27 HG2 0.00 0.04 -0.01 -0.04 2.03 2.02 1sqvG1 PRO 27 HG3 -0.06 0.27 -0.20 -0.04 2.03 2.00 1sqvG1 PRO 27 HD2 0.04 0.07 0.09 -0.04 3.68 3.83 1sqvG1 PRO 27 HD3 -0.11 0.53 -0.44 -0.04 3.65 3.59 1sqvG1 HIS 28 H -0.29 0.17 0.03 -0.55 8.41 7.79 1sqvG1 HIS 28 HA 0.06 -0.03 0.37 -0.75 4.63 4.27 1sqvG1 HIS 28 HB2 0.03 0.22 -0.05 -0.04 3.26 3.43 1sqvG1 HIS 28 HB3 0.04 -0.08 0.13 -0.04 3.20 3.23 1sqvG1 HIS 28 HD2 0.04 -0.03 0.05 -0.04 6.97 6.99 1sqvG1 HIS 28 HE1 0.02 0.05 -0.03 -0.04 7.75 7.74 1sqvG1 TYR 29 H 0.09 0.10 -0.19 -0.55 8.29 7.74 1sqvG1 TYR 29 HA -0.08 0.25 0.32 -0.75 4.56 4.30 1sqvG1 TYR 29 HB2 -0.11 -0.01 -0.03 -0.04 3.06 2.87 1sqvG1 TYR 29 HB3 -0.68 -0.04 0.03 -0.04 2.98 2.25 1sqvG1 TYR 29 HD2 -0.67 0.02 -0.01 -0.04 7.15 6.45 1sqvG1 TYR 29 HE2 -0.06 0.03 -0.00 -0.04 6.85 6.78 1sqvG1 PHE 30 H 0.04 -0.00 -0.05 -0.55 8.34 7.77 1sqvG1 PHE 30 HA -0.12 0.16 0.95 -0.75 4.62 4.86 1sqvG1 PHE 30 HB2 0.02 0.00 0.07 -0.04 3.15 3.21 1sqvG1 PHE 30 HB3 -0.03 0.07 0.07 -0.04 3.06 3.14 1sqvG1 PHE 30 HD2 -0.04 0.00 -0.00 -0.04 7.28 7.19 1sqvG1 PHE 30 HE2 0.03 0.04 -0.02 -0.04 7.38 7.38 1sqvG1 PHE 30 HZ 0.09 0.04 -0.02 -0.04 7.32 7.38 1sqvG1 SER 31 H 0.19 -0.06 -0.05 -0.55 8.46 8.00 1sqvG1 SER 31 HA 0.09 0.10 0.39 -0.75 4.49 4.32 1sqvG1 SER 31 HB2 0.12 0.10 0.02 -0.04 3.95 4.14 1sqvG1 SER 31 HB3 0.09 0.08 0.10 -0.04 3.93 4.15 1sqvG1 LYS 32 H 0.08 0.33 -0.29 -0.55 8.42 7.99 1sqvG1 LYS 32 HA 0.01 0.18 0.83 -0.75 4.32 4.59 1sqvG1 LYS 32 HB2 0.08 0.29 0.13 -0.04 1.87 2.33 1sqvG1 LYS 32 HB3 0.03 -0.01 0.00 -0.04 1.79 1.77 1sqvG1 LYS 32 HG2 -0.03 0.03 -0.10 -0.04 1.46 1.33 1sqvG1 LYS 32 HG3 -0.02 -0.09 -0.08 -0.04 1.46 1.23 1sqvG1 LYS 32 HD2 -0.04 -0.03 -0.04 -0.04 1.69 1.54 1sqvG1 LYS 32 HD3 0.03 0.05 -0.02 -0.04 1.68 1.70 1sqvG1 LYS 32 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1sqvG1 LYS 32 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 1sqvG1 GLY 33 H -0.02 0.03 -0.34 -0.55 8.43 7.56 1sqvG1 GLY 33 HA2 -0.06 0.04 0.42 -0.51 4.01 3.90 1sqvG1 GLY 33 HA3 -0.20 0.30 0.43 -0.51 4.01 4.04 1sqvG1 ILE 34 H 0.00 0.23 0.05 -0.55 8.25 7.99 1sqvG1 ILE 34 HA -0.01 -0.02 0.44 -0.75 4.18 3.83 1sqvG1 ILE 34 HB 0.01 -0.04 0.12 -0.04 1.89 1.94 1sqvG1 ILE 34 HG12 0.02 0.00 0.02 -0.04 1.49 1.49 1sqvG1 ILE 34 HG13 0.01 0.11 -0.06 -0.04 1.21 1.24 1sqvG1 ILE 34 HG23 0.09 0.05 0.13 -0.04 0.93 1.15 1sqvG1 ILE 34 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.76 1sqvG1 PRO 35 HA 0.00 -0.01 0.37 -0.51 4.44 4.29 1sqvG1 PRO 35 HB2 0.00 0.15 0.05 -0.04 2.28 2.44 1sqvG1 PRO 35 HB3 0.00 -0.02 0.10 -0.04 2.02 2.06 1sqvG1 PRO 35 HG2 0.01 0.23 0.11 -0.04 2.03 2.34 1sqvG1 PRO 35 HG3 0.01 -0.03 0.05 -0.04 2.03 2.01 1sqvG1 PRO 35 HD2 0.01 -0.01 -0.64 -0.04 3.68 3.00 1sqvG1 PRO 35 HD3 0.02 0.10 -0.01 -0.04 3.65 3.73 1sqvG1 ASN 36 H -0.01 0.44 -0.37 -0.55 8.53 8.05 1sqvG1 ASN 36 HA 0.00 0.02 0.37 -0.75 4.76 4.39 1sqvG1 ASN 36 HB2 -0.00 0.23 0.24 -0.04 2.88 3.30 1sqvG1 ASN 36 HB3 -0.00 -0.04 0.02 -0.04 2.79 2.73 1sqvG1 ASN 36 HD21 0.01 -0.04 0.00 -0.04 7.03 6.95 1sqvG1 ASN 36 HD22 0.00 0.18 0.05 -0.04 7.74 7.93 1sqvG1 VAL 37 H -0.01 0.47 0.08 -0.55 8.24 8.24 1sqvG1 VAL 37 HA 0.00 0.03 0.41 -0.75 4.13 3.82 1sqvG1 VAL 37 HB -0.00 0.00 0.09 -0.04 2.12 2.16 1sqvG1 VAL 37 HG13 -0.02 0.08 0.07 -0.04 0.97 1.06 1sqvG1 VAL 37 HG23 0.00 -0.01 -0.09 -0.04 0.95 0.81 1sqvG1 LEU 38 H -0.00 0.48 -0.06 -0.55 8.37 8.24 1sqvG1 LEU 38 HA 0.00 -0.01 0.49 -0.75 4.35 4.08 1sqvG1 LEU 38 HB2 0.00 0.16 0.15 -0.04 1.64 1.92 1sqvG1 LEU 38 HB3 0.00 -0.04 0.08 -0.04 1.64 1.64 1sqvG1 LEU 38 HG -0.00 0.27 -0.01 -0.04 1.64 1.86 1sqvG1 LEU 38 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1sqvG1 LEU 38 HD23 -0.00 -0.03 0.01 -0.04 0.89 0.83 1sqvG1 ARG 39 H 0.00 0.49 -0.09 -0.55 8.46 8.31 1sqvG1 ARG 39 HA 0.00 -0.05 0.29 -0.75 4.34 3.83 1sqvG1 ARG 39 HB2 0.00 0.11 0.21 -0.04 1.90 2.19 1sqvG1 ARG 39 HB3 0.00 0.17 0.22 -0.04 1.80 2.15 1sqvG1 ARG 39 HG2 0.00 -0.05 0.03 -0.04 1.67 1.62 1sqvG1 ARG 39 HG3 0.00 -0.04 0.07 -0.04 1.67 1.66 1sqvG1 ARG 39 HD2 0.00 -0.03 -0.00 -0.04 3.22 3.15 1sqvG1 ARG 39 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 1sqvG1 ARG 40 H 0.00 0.47 -0.25 -0.55 8.46 8.14 1sqvG1 ARG 40 HA 0.01 0.03 0.47 -0.75 4.34 4.10 1sqvG1 ARG 40 HB2 0.01 0.11 0.13 -0.04 1.90 2.10 1sqvG1 ARG 40 HB3 0.01 -0.06 -0.01 -0.04 1.80 1.70 1sqvG1 ARG 40 HG2 0.01 -0.04 0.01 -0.04 1.67 1.60 1sqvG1 ARG 40 HG3 0.01 0.19 -0.06 -0.04 1.67 1.77 1sqvG1 ARG 40 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1sqvG1 ARG 40 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1sqvG1 THR 41 H 0.01 0.56 -0.03 -0.55 8.28 8.27 1sqvG1 THR 41 HA 0.01 0.04 0.68 -0.75 4.39 4.37 1sqvG1 THR 41 HB 0.01 -0.03 0.20 -0.04 4.32 4.46 1sqvG1 THR 41 HG23 0.01 -0.03 0.00 -0.04 1.22 1.16 1sqvG1 ARG 42 H 0.01 0.58 0.15 -0.55 8.46 8.65 1sqvG1 ARG 42 HA 0.01 -0.03 0.49 -0.75 4.34 4.05 1sqvG1 ARG 42 HB2 0.00 0.10 0.05 -0.04 1.90 2.01 1sqvG1 ARG 42 HB3 0.00 0.15 0.10 -0.04 1.80 2.01 1sqvG1 ARG 42 HG2 0.00 0.02 -0.02 -0.04 1.67 1.63 1sqvG1 ARG 42 HG3 0.00 -0.05 0.07 -0.04 1.67 1.65 1sqvG1 ARG 42 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.17 1sqvG1 ARG 42 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 1sqvG1 ALA 43 H 0.01 0.41 -0.39 -0.55 8.40 7.89 1sqvG1 ALA 43 HA 0.01 -0.02 0.20 -0.75 4.34 3.77 1sqvG1 ALA 43 HB3 0.01 0.06 0.16 -0.04 1.41 1.59 1sqvG1 CYS 44 H 0.01 0.45 -0.43 -0.55 8.50 7.99 1sqvG1 CYS 44 HA 0.01 0.17 0.69 -0.75 4.58 4.69 1sqvG1 CYS 44 HB2 0.02 -0.08 0.09 -0.04 2.97 2.96 1sqvG1 CYS 44 HB3 0.02 0.06 -0.01 -0.04 2.97 2.99 1sqvG1 ILE 45 H 0.02 0.67 0.17 -0.55 8.25 8.55 1sqvG1 ILE 45 HA 0.03 -0.03 0.37 -0.75 4.18 3.80 1sqvG1 ILE 45 HB 0.02 -0.02 0.04 -0.04 1.89 1.89 1sqvG1 ILE 45 HG12 0.01 0.33 0.25 -0.04 1.49 2.05 1sqvG1 ILE 45 HG13 0.01 -0.07 0.14 -0.04 1.21 1.26 1sqvG1 ILE 45 HG23 0.02 -0.01 0.04 -0.04 0.93 0.93 1sqvG1 ILE 45 HD13 0.01 -0.02 0.04 -0.04 0.88 0.86 1sqvG1 LEU 46 H 0.01 0.25 -0.14 -0.55 8.37 7.94 1sqvG1 LEU 46 HA 0.02 0.03 0.15 -0.75 4.35 3.79 1sqvG1 LEU 46 HB2 0.01 0.08 0.07 -0.04 1.64 1.76 1sqvG1 LEU 46 HB3 0.01 0.01 0.14 -0.04 1.64 1.76 1sqvG1 LEU 46 HG 0.01 -0.03 0.07 -0.04 1.64 1.64 1sqvG1 LEU 46 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 1sqvG1 LEU 46 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 1sqvG1 ARG 47 H 0.02 0.38 -0.36 -0.55 8.46 7.95 1sqvG1 ARG 47 HA -0.00 0.14 0.80 -0.75 4.34 4.52 1sqvG1 ARG 47 HB2 0.01 0.08 0.09 -0.04 1.90 2.05 1sqvG1 ARG 47 HB3 0.00 -0.03 0.08 -0.04 1.80 1.81 1sqvG1 ARG 47 HG2 0.00 -0.02 -0.00 -0.04 1.67 1.61 1sqvG1 ARG 47 HG3 0.01 -0.14 -0.12 -0.04 1.67 1.37 1sqvG1 ARG 47 HD2 0.01 0.07 0.13 -0.04 3.22 3.40 1sqvG1 ARG 47 HD3 0.01 -0.04 0.04 -0.04 3.22 3.18 1sqvG1 VAL 48 H 0.04 0.27 0.10 -0.55 8.24 8.10 1sqvG1 VAL 48 HA 0.04 0.11 0.54 -0.75 4.13 4.07 1sqvG1 VAL 48 HB 0.08 -0.01 0.08 -0.04 2.12 2.23 1sqvG1 VAL 48 HG13 0.21 -0.02 -0.07 -0.04 0.97 1.05 1sqvG1 VAL 48 HG23 0.05 0.02 -0.01 -0.04 0.95 0.97 1sqvG1 ALA 49 H 0.07 0.64 0.28 -0.55 8.40 8.84 1sqvG1 ALA 49 HA 0.23 0.01 0.43 -0.75 4.34 4.26 1sqvG1 ALA 49 HB3 0.07 -0.00 0.10 -0.04 1.41 1.54 1sqvG1 PRO 50 HA 0.04 -0.06 0.27 -0.51 4.44 4.19 1sqvG1 PRO 50 HB2 -0.01 0.12 0.02 -0.04 2.28 2.37 1sqvG1 PRO 50 HB3 0.01 -0.02 0.08 -0.04 2.02 2.04 1sqvG1 PRO 50 HG2 0.01 0.30 0.06 -0.04 2.03 2.36 1sqvG1 PRO 50 HG3 0.02 -0.06 0.04 -0.04 2.03 1.99 1sqvG1 PRO 50 HD2 0.01 0.19 -0.43 -0.04 3.68 3.41 1sqvG1 PRO 50 HD3 0.03 0.14 0.08 -0.04 3.65 3.86 1sqvG1 PRO 51 HA -0.05 0.04 0.48 -0.51 4.44 4.41 1sqvG1 PRO 51 HB2 -0.60 0.07 0.01 -0.04 2.28 1.72 1sqvG1 PRO 51 HB3 -0.21 -0.01 0.10 -0.04 2.02 1.86 1sqvG1 PRO 51 HG2 -0.21 0.14 0.07 -0.04 2.03 1.98 1sqvG1 PRO 51 HG3 -0.11 -0.01 0.04 -0.04 2.03 1.91 1sqvG1 PRO 51 HD2 -0.14 0.46 -0.38 -0.04 3.68 3.59 1sqvG1 PRO 51 HD3 -0.05 0.12 -0.17 -0.04 3.65 3.51 1sqvG1 PHE 52 H 0.06 0.54 -0.13 -0.55 8.34 8.25 1sqvG1 PHE 52 HA 0.16 0.07 0.57 -0.75 4.62 4.67 1sqvG1 PHE 52 HB2 0.05 0.16 0.16 -0.04 3.15 3.48 1sqvG1 PHE 52 HB3 0.09 -0.05 0.01 -0.04 3.06 3.07 1sqvG1 PHE 52 HD2 -0.03 0.03 0.02 -0.04 7.28 7.26 1sqvG1 PHE 52 HE2 -0.06 -0.02 0.00 -0.04 7.38 7.27 1sqvG1 PHE 52 HZ -0.04 -0.02 0.00 -0.04 7.32 7.23 1sqvG1 VAL 53 H 0.20 0.48 0.06 -0.55 8.24 8.43 1sqvG1 VAL 53 HA 0.25 0.05 0.81 -0.75 4.13 4.48 1sqvG1 VAL 53 HB 0.04 -0.00 0.11 -0.04 2.12 2.22 1sqvG1 VAL 53 HG13 0.08 0.05 -0.05 -0.04 0.97 1.01 1sqvG1 VAL 53 HG23 0.07 0.00 -0.08 -0.04 0.95 0.90 1sqvG1 ALA 54 H 0.11 0.65 -0.06 -0.55 8.40 8.56 1sqvG1 ALA 54 HA 0.08 -0.01 0.44 -0.75 4.34 4.10 1sqvG1 ALA 54 HB3 0.05 0.05 0.13 -0.04 1.41 1.60 1sqvG1 PHE 55 H 0.29 0.47 -0.15 -0.55 8.34 8.39 1sqvG1 PHE 55 HA 0.10 0.02 0.50 -0.75 4.62 4.48 1sqvG1 PHE 55 HB2 0.10 0.02 0.13 -0.04 3.15 3.36 1sqvG1 PHE 55 HB3 0.20 0.07 0.23 -0.04 3.06 3.51 1sqvG1 PHE 55 HD2 0.12 0.06 -0.02 -0.04 7.28 7.40 1sqvG1 PHE 55 HE2 -0.06 -0.00 -0.03 -0.04 7.38 7.25 1sqvG1 PHE 55 HZ -0.16 -0.00 -0.02 -0.04 7.32 7.10 1sqvG1 TYR 56 H 0.39 0.45 -0.27 -0.55 8.29 8.32 1sqvG1 TYR 56 HA -0.04 -0.02 0.41 -0.75 4.56 4.16 1sqvG1 TYR 56 HB2 0.17 0.08 0.24 -0.04 3.06 3.51 1sqvG1 TYR 56 HB3 0.11 0.07 0.30 -0.04 2.98 3.42 1sqvG1 TYR 56 HD2 0.09 0.03 -0.06 -0.04 7.15 7.17 1sqvG1 TYR 56 HE2 0.09 -0.00 -0.03 -0.04 6.85 6.87 1sqvG1 LEU 57 H 0.21 0.67 -0.08 -0.55 8.37 8.63 1sqvG1 LEU 57 HA 0.07 -0.01 0.37 -0.75 4.35 4.02 1sqvG1 LEU 57 HB2 0.07 0.09 0.07 -0.04 1.64 1.83 1sqvG1 LEU 57 HB3 0.09 -0.04 0.05 -0.04 1.64 1.70 1sqvG1 LEU 57 HG 0.24 0.16 0.06 -0.04 1.64 2.06 1sqvG1 LEU 57 HD13 0.07 -0.01 -0.05 -0.04 0.93 0.90 1sqvG1 LEU 57 HD23 0.24 -0.02 -0.02 -0.04 0.89 1.05 1sqvG1 VAL 58 H 0.00 0.46 -0.14 -0.55 8.24 8.02 1sqvG1 VAL 58 HA 0.11 0.02 0.65 -0.75 4.13 4.15 1sqvG1 VAL 58 HB -0.00 0.09 0.15 -0.04 2.12 2.31 1sqvG1 VAL 58 HG13 0.09 -0.02 0.04 -0.04 0.97 1.03 1sqvG1 VAL 58 HG23 -0.01 0.06 0.07 -0.04 0.95 1.04 1sqvG1 TYR 59 H -0.24 0.65 -0.09 -0.55 8.29 8.06 1sqvG1 TYR 59 HA -0.20 0.05 0.73 -0.75 4.56 4.39 1sqvG1 TYR 59 HB2 -0.68 -0.03 0.09 -0.04 3.06 2.39 1sqvG1 TYR 59 HB3 -0.81 0.17 0.18 -0.04 2.98 2.48 1sqvG1 TYR 59 HD2 -0.28 0.05 0.03 -0.04 7.15 6.90 1sqvG1 TYR 59 HE2 -0.08 -0.01 -0.02 -0.04 6.85 6.70 1sqvG1 THR 60 H -0.26 0.62 0.11 -0.55 8.28 8.20 1sqvG1 THR 60 HA -0.60 0.06 0.57 -0.75 4.39 3.66 1sqvG1 THR 60 HB -0.21 -0.04 0.12 -0.04 4.32 4.15 1sqvG1 THR 60 HG23 -0.57 0.08 0.06 -0.04 1.22 0.75 1sqvG1 TRP 61 H 0.09 0.50 -0.15 -0.55 7.97 7.86 1sqvG1 TRP 61 HA -0.09 0.06 0.79 -0.75 4.62 4.64 1sqvG1 TRP 61 HB2 -0.05 0.02 0.13 -0.04 3.23 3.29 1sqvG1 TRP 61 HB3 -0.07 0.09 0.16 -0.04 3.23 3.36 1sqvG1 TRP 61 HD1 -0.03 -0.00 0.04 -0.04 7.22 7.18 1sqvG1 TRP 61 HE1 -0.01 0.00 -0.01 -0.04 10.20 10.13 1sqvG1 TRP 61 HE3 -0.04 0.10 -0.05 -0.04 7.59 7.55 1sqvG1 TRP 61 HZ2 -0.00 0.01 -0.03 -0.04 7.44 7.37 1sqvG1 TRP 61 HZ3 -0.01 0.01 -0.01 -0.04 7.13 7.08 1sqvG1 TRP 61 HH2 0.00 0.01 -0.03 -0.04 7.19 7.13 1sqvG1 GLY 62 H 0.09 0.43 -0.18 -0.55 8.43 8.23 1sqvG1 GLY 62 HA2 -0.62 0.01 0.41 -0.51 4.01 3.30 1sqvG1 GLY 62 HA3 -0.05 0.14 0.33 -0.51 4.01 3.92 1sqvG1 THR 63 H -0.30 0.46 -0.21 -0.55 8.28 7.68 1sqvG1 THR 63 HA -0.12 0.05 0.57 -0.75 4.39 4.13 1sqvG1 THR 63 HB -0.38 0.01 0.16 -0.04 4.32 4.07 1sqvG1 THR 63 HG23 -0.16 -0.01 -0.04 -0.04 1.22 0.97 1sqvG1 GLN 64 H -0.27 0.36 -0.20 -0.55 8.47 7.82 1sqvG1 GLN 64 HA -0.16 -0.02 0.27 -0.75 4.36 3.70 1sqvG1 GLN 64 HB2 -0.24 0.14 0.34 -0.04 2.15 2.35 1sqvG1 GLN 64 HB3 -0.19 -0.03 0.12 -0.04 2.02 1.88 1sqvG1 GLN 64 HG2 -0.10 -0.06 0.09 -0.04 2.40 2.29 1sqvG1 GLN 64 HG3 -0.12 0.09 0.15 -0.04 2.39 2.47 1sqvG1 GLN 64 HE21 -0.00 -0.03 0.02 -0.04 6.97 6.91 1sqvG1 GLN 64 HE22 -0.05 -0.01 0.02 -0.04 7.69 7.61 1sqvG1 GLU 65 H -0.66 0.74 -0.11 -0.55 8.60 8.02 1sqvG1 GLU 65 HA -0.33 -0.02 0.19 -0.75 4.29 3.38 1sqvG1 GLU 65 HB2 -0.89 -0.06 0.06 -0.04 2.09 1.16 1sqvG1 GLU 65 HB3 -1.62 0.19 0.12 -0.04 1.99 0.65 1sqvG1 GLU 65 HG2 -0.96 -0.03 -0.05 -0.04 2.34 1.26 1sqvG1 GLU 65 HG3 -0.42 0.06 -0.33 -0.04 2.34 1.61 1sqvG1 PHE 66 H -0.16 0.48 -0.21 -0.55 8.34 7.89 1sqvG1 PHE 66 HA -0.17 0.00 0.40 -0.75 4.62 4.10 1sqvG1 PHE 66 HB2 -0.16 -0.02 0.16 -0.04 3.15 3.10 1sqvG1 PHE 66 HB3 -0.18 0.15 0.26 -0.04 3.06 3.25 1sqvG1 PHE 66 HD2 -0.08 0.01 0.02 -0.04 7.28 7.18 1sqvG1 PHE 66 HE2 -0.04 -0.02 -0.02 -0.04 7.38 7.26 1sqvG1 PHE 66 HZ -0.03 -0.02 -0.02 -0.04 7.32 7.21 1sqvG1 GLU 67 H -0.17 0.41 -0.07 -0.55 8.60 8.23 1sqvG1 GLU 67 HA -0.61 0.09 0.54 -0.75 4.29 3.56 1sqvG1 GLU 67 HB2 -0.17 -0.01 0.02 -0.04 2.09 1.89 1sqvG1 GLU 67 HB3 -0.17 -0.03 0.06 -0.04 1.99 1.80 1sqvG1 GLU 67 HG2 -0.06 0.16 0.04 -0.04 2.34 2.44 1sqvG1 GLU 67 HG3 -0.13 0.10 0.09 -0.04 2.34 2.35 1sqvG1 LYS 68 H -0.18 0.38 0.01 -0.55 8.42 8.07 1sqvG1 LYS 68 HA -0.12 0.06 0.63 -0.75 4.32 4.13 1sqvG1 LYS 68 HB2 -0.15 0.08 0.06 -0.04 1.87 1.82 1sqvG1 LYS 68 HB3 -0.09 -0.04 0.02 -0.04 1.79 1.64 1sqvG1 LYS 68 HG2 -0.09 -0.04 0.03 -0.04 1.46 1.32 1sqvG1 LYS 68 HG3 -0.12 0.21 0.08 -0.04 1.46 1.58 1sqvG1 LYS 68 HD2 -0.08 -0.04 -0.04 -0.04 1.69 1.50 1sqvG1 LYS 68 HD3 -0.06 -0.01 -0.02 -0.04 1.68 1.54 1sqvG1 LYS 68 HE2 -0.06 0.01 -0.00 -0.04 2.99 2.90 1sqvG1 LYS 68 HE3 -0.05 -0.03 -0.00 -0.04 2.99 2.86 1sqvG1 SER 69 H -0.21 0.32 -0.41 -0.55 8.46 7.62 1sqvG1 SER 69 HA -0.09 0.04 0.49 -0.75 4.49 4.17 1sqvG1 SER 69 HB2 -0.11 0.08 0.14 -0.04 3.95 4.02 1sqvG1 SER 69 HB3 -0.16 0.20 0.13 -0.04 3.93 4.06 1sqvG1 LYS 70 H -0.25 0.21 -0.45 -0.55 8.42 7.38 1sqvG1 LYS 70 HA -0.12 0.10 0.65 -0.75 4.32 4.18 1sqvG1 LYS 70 HB2 -0.35 0.07 0.19 -0.04 1.87 1.74 1sqvG1 LYS 70 HB3 -0.17 -0.06 0.25 -0.04 1.79 1.76 1sqvG1 LYS 70 HG2 -0.12 -0.03 0.04 -0.04 1.46 1.31 1sqvG1 LYS 70 HG3 -0.25 0.03 -0.03 -0.04 1.46 1.17 1sqvG1 LYS 70 HD2 -0.52 0.02 0.02 -0.04 1.69 1.16 1sqvG1 LYS 70 HD3 -0.22 -0.02 0.06 -0.04 1.68 1.45 1sqvG1 LYS 70 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 1sqvG1 LYS 70 HE3 0.04 -0.04 0.01 -0.04 2.99 2.96 1sqvG1 ARG 71 H -0.09 0.45 -0.56 -0.55 8.46 7.71 1sqvG1 ARG 71 HA -0.06 0.03 0.77 -0.75 4.34 4.33 1sqvG1 ARG 71 HB2 -0.07 0.25 0.01 -0.04 1.90 2.04 1sqvG1 ARG 71 HB3 -0.05 0.08 0.07 -0.04 1.80 1.86 1sqvG1 ARG 71 HG2 -0.07 -0.04 -0.02 -0.04 1.67 1.50 1sqvG1 ARG 71 HG3 -0.11 0.09 -0.34 -0.04 1.67 1.27 1sqvG1 ARG 71 HD2 -0.08 -0.04 0.05 -0.04 3.22 3.11 1sqvG1 ARG 71 HD3 -0.06 -0.02 0.02 -0.04 3.22 3.12 1sqvG1 LYS 72 H -0.04 0.09 0.15 -0.55 8.42 8.07 1sqvG1 LYS 72 HA -0.03 0.17 0.39 -0.75 4.32 4.09 1sqvG1 LYS 72 HB2 -0.03 0.00 0.04 -0.04 1.87 1.85 1sqvG1 LYS 72 HB3 -0.02 -0.05 0.01 -0.04 1.79 1.69 1sqvG1 LYS 72 HG2 -0.02 0.13 -0.07 -0.04 1.46 1.46 1sqvG1 LYS 72 HG3 -0.02 -0.19 0.07 -0.04 1.46 1.28 1sqvG1 LYS 72 HD2 -0.02 0.04 0.14 -0.04 1.69 1.82 1sqvG1 LYS 72 HD3 -0.01 -0.00 0.06 -0.04 1.68 1.68 1sqvG1 LYS 72 HE2 -0.01 0.31 0.17 -0.04 2.99 3.42 1sqvG1 LYS 72 HE3 -0.01 -0.08 0.10 -0.04 2.99 2.95 1sqvG1 ASN 73 H -0.02 0.19 0.10 -0.55 8.53 8.26 1sqvG1 ASN 73 HA -0.02 0.07 0.04 -0.75 4.76 4.10 1sqvG1 ASN 73 HB2 -0.02 0.05 0.06 -0.04 2.88 2.94 1sqvG1 ASN 73 HB3 -0.01 0.00 0.09 -0.04 2.79 2.83 1sqvG1 ASN 73 HD21 -0.02 -0.06 0.05 -0.04 7.03 6.96 1sqvG1 ASN 73 HD22 -0.02 0.19 0.18 -0.04 7.74 8.05 1sqvG1 PRO 74 HA -0.01 0.14 0.85 -0.51 4.44 4.91 1sqvG1 PRO 74 HB2 -0.01 0.04 -0.04 -0.04 2.28 2.23 1sqvG1 PRO 74 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 1sqvG1 PRO 74 HG2 -0.01 0.05 0.06 -0.04 2.03 2.09 1sqvG1 PRO 74 HG3 -0.01 0.04 0.00 -0.04 2.03 2.03 1sqvG1 PRO 74 HD2 -0.01 0.12 0.25 -0.04 3.68 4.00 1sqvG1 PRO 74 HD3 -0.01 0.12 0.16 -0.04 3.65 3.88 1sqvG1 ALA 75 H -0.01 0.10 0.03 -0.55 8.40 7.97 1sqvG1 ALA 75 HA -0.01 0.05 0.17 -0.75 4.34 3.80 1sqvG1 ALA 75 HB3 -0.01 0.04 -0.01 -0.04 1.41 1.40