============================================================================= 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. TRP 4 1.040 44.986 91.913 6.651 -99.200 -91.000 TRP6 4 1.020 43.750 91.848 8.627 -99.200 -91.000 TYR 5 0.840 37.347 89.686 9.164 -99.200 -91.000 PHE 6 1.000 39.760 87.046 1.506 -99.200 -91.000 PHE 28 1.000 48.241 88.226 5.552 -99.200 -91.000 TYR 40 0.840 37.855 86.571 14.415 -99.200 -91.000 PHE 47 1.000 57.643 75.685 -3.819 -99.200 -91.000 HIS 57 0.900 43.099 76.370 6.504 -99.200 -91.000 TYR 58 0.840 49.946 78.662 11.451 -99.200 -91.000 PHE 68 1.000 41.419 89.381 18.765 -99.200 -91.000 TYR 69 0.840 45.535 82.473 23.052 -99.200 -91.000 PHE 76 1.000 50.562 89.002 18.234 -99.200 -91.000 TYR 85 0.840 55.673 89.556 16.784 -99.200 -91.000 TYR 86 0.840 52.645 85.587 14.375 -99.200 -91.000 HIS 89 0.900 60.755 88.239 15.992 -99.200 -91.000 HIS 95 0.900 57.810 83.078 3.928 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spsC1 ALA 2 HA -0.05 0.04 0.21 -0.75 4.34 3.78 1spsC1 ALA 2 HB3 -0.07 -0.02 0.06 -0.04 1.41 1.34 1spsC1 GLU 3 H -0.24 0.18 0.05 -0.55 8.60 8.04 1spsC1 GLU 3 HA -0.89 0.13 0.55 -0.75 4.29 3.33 1spsC1 GLU 3 HB2 -1.14 -0.06 0.17 -0.04 2.09 1.02 1spsC1 GLU 3 HB3 -0.33 0.01 0.09 -0.04 1.99 1.71 1spsC1 GLU 3 HG2 -0.32 0.08 0.05 -0.04 2.34 2.11 1spsC1 GLU 3 HG3 -0.41 -0.02 0.11 -0.04 2.34 1.98 1spsC1 GLU 4 H -0.36 0.54 -0.66 -0.55 8.60 7.57 1spsC1 GLU 4 HA -0.28 0.13 0.32 -0.75 4.29 3.72 1spsC1 GLU 4 HB2 -0.16 0.07 -0.05 -0.04 2.09 1.92 1spsC1 GLU 4 HB3 -0.12 0.04 0.02 -0.04 1.99 1.89 1spsC1 GLU 4 HG2 -0.19 0.02 0.08 -0.04 2.34 2.21 1spsC1 GLU 4 HG3 -0.16 -0.02 -0.03 -0.04 2.34 2.09 1spsC1 TRP 5 H -0.99 0.05 -0.77 -0.55 7.97 5.71 1spsC1 TRP 5 HE1 0.12 0.06 -0.05 -0.04 10.20 10.28 1spsC1 TRP 5 HA 0.09 0.28 0.87 -0.75 4.62 5.11 1spsC1 TRP 5 HB2 -0.06 -0.12 0.02 -0.04 3.23 3.03 1spsC1 TRP 5 HB3 -0.34 0.05 0.02 -0.04 3.23 2.92 1spsC1 TRP 5 HD1 0.07 0.07 -0.07 -0.04 7.22 7.25 1spsC1 TRP 5 HE3 0.22 -0.07 -0.40 -0.04 7.59 7.30 1spsC1 TRP 5 HZ2 0.02 -0.00 -0.05 -0.04 7.44 7.36 1spsC1 TRP 5 HZ3 -0.01 -0.05 -0.05 -0.04 7.13 6.97 1spsC1 TRP 5 HH2 -0.09 -0.14 -0.19 -0.04 7.19 6.72 1spsC1 TYR 6 H -0.29 0.45 0.08 -0.55 8.29 7.98 1spsC1 TYR 6 HA 0.47 0.01 0.63 -0.75 4.56 4.92 1spsC1 TYR 6 HB2 -0.17 -0.07 0.14 -0.04 3.06 2.92 1spsC1 TYR 6 HB3 -0.22 0.11 0.24 -0.04 2.98 3.07 1spsC1 TYR 6 HD2 0.09 0.02 -0.05 -0.04 7.15 7.17 1spsC1 TYR 6 HE2 0.03 0.03 -0.13 -0.04 6.85 6.74 1spsC1 PHE 7 H 0.23 0.67 0.41 -0.55 8.34 9.10 1spsC1 PHE 7 HA -0.19 0.17 0.66 -0.75 4.62 4.50 1spsC1 PHE 7 HB2 -0.07 0.16 0.17 -0.04 3.15 3.36 1spsC1 PHE 7 HB3 -0.09 -0.11 0.03 -0.04 3.06 2.85 1spsC1 PHE 7 HD2 -0.01 0.05 -0.15 -0.04 7.28 7.12 1spsC1 PHE 7 HE2 -0.03 -0.00 -0.00 -0.04 7.38 7.30 1spsC1 PHE 7 HZ -0.04 0.24 -0.02 -0.04 7.32 7.46 1spsC1 GLY 8 H -1.25 0.06 -0.12 -0.55 8.43 6.58 1spsC1 GLY 8 HA2 -0.24 -0.00 0.26 -0.51 4.01 3.53 1spsC1 GLY 8 HA3 -0.16 0.10 0.43 -0.51 4.01 3.88 1spsC1 LYS 9 H 0.02 0.18 0.11 -0.55 8.42 8.18 1spsC1 LYS 9 HA 0.06 0.14 0.59 -0.75 4.32 4.35 1spsC1 LYS 9 HB2 0.03 0.01 0.22 -0.04 1.87 2.10 1spsC1 LYS 9 HB3 0.04 0.04 0.15 -0.04 1.79 1.98 1spsC1 LYS 9 HG2 0.09 -0.02 -0.06 -0.04 1.46 1.43 1spsC1 LYS 9 HG3 0.07 -0.02 0.07 -0.04 1.46 1.54 1spsC1 LYS 9 HD2 0.04 0.01 0.04 -0.04 1.69 1.74 1spsC1 LYS 9 HD3 0.04 0.03 0.01 -0.04 1.68 1.73 1spsC1 LYS 9 HE2 0.09 -0.03 -0.01 -0.04 2.99 2.99 1spsC1 LYS 9 HE3 0.06 0.00 0.01 -0.04 2.99 3.02 1spsC1 ILE 10 H 0.05 0.35 -0.30 -0.55 8.25 7.80 1spsC1 ILE 10 HA 0.04 0.18 0.86 -0.75 4.18 4.50 1spsC1 ILE 10 HB 0.07 -0.15 0.10 -0.04 1.89 1.87 1spsC1 ILE 10 HG12 0.12 0.05 -0.17 -0.04 1.49 1.46 1spsC1 ILE 10 HG13 0.05 -0.02 -0.20 -0.04 1.21 1.00 1spsC1 ILE 10 HG23 0.11 0.04 -0.08 -0.04 0.93 0.96 1spsC1 ILE 10 HD13 0.06 -0.00 -0.12 -0.04 0.88 0.78 1spsC1 THR 11 H 0.03 0.08 0.14 -0.55 8.28 7.98 1spsC1 THR 11 HA 0.02 0.29 0.77 -0.75 4.39 4.72 1spsC1 THR 11 HB 0.00 -0.03 0.14 -0.04 4.32 4.39 1spsC1 THR 11 HG23 0.01 0.06 -0.04 -0.04 1.22 1.21 1spsC1 ARG 12 H -0.01 0.22 0.14 -0.55 8.46 8.26 1spsC1 ARG 12 HA 0.03 0.14 0.44 -0.75 4.34 4.20 1spsC1 ARG 12 HB2 -0.13 0.03 0.10 -0.04 1.90 1.85 1spsC1 ARG 12 HB3 -0.08 -0.01 0.10 -0.04 1.80 1.77 1spsC1 ARG 12 HG2 -0.14 0.01 -0.22 -0.04 1.67 1.29 1spsC1 ARG 12 HG3 -0.66 0.02 -0.01 -0.04 1.67 0.98 1spsC1 ARG 12 HD2 -0.18 -0.00 -0.04 -0.04 3.22 2.96 1spsC1 ARG 12 HD3 -0.31 0.06 -0.06 -0.04 3.22 2.86 1spsC1 ARG 13 H -0.01 0.08 -0.14 -0.55 8.46 7.83 1spsC1 ARG 13 HA 0.01 0.14 0.34 -0.75 4.34 4.07 1spsC1 ARG 13 HB2 -0.01 0.02 0.08 -0.04 1.90 1.95 1spsC1 ARG 13 HB3 0.00 -0.02 0.00 -0.04 1.80 1.74 1spsC1 ARG 13 HG2 0.00 0.00 -0.00 -0.04 1.67 1.63 1spsC1 ARG 13 HG3 -0.00 0.04 0.00 -0.04 1.67 1.67 1spsC1 ARG 13 HD2 0.00 0.04 -0.03 -0.04 3.22 3.19 1spsC1 ARG 13 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.12 1spsC1 GLU 14 H 0.02 -0.00 -0.23 -0.55 8.60 7.83 1spsC1 GLU 14 HA 0.02 0.11 0.46 -0.75 4.29 4.12 1spsC1 GLU 14 HB2 0.03 -0.17 0.18 -0.04 2.09 2.09 1spsC1 GLU 14 HB3 0.04 0.11 -0.05 -0.04 1.99 2.05 1spsC1 GLU 14 HG2 0.03 0.06 0.06 -0.04 2.34 2.44 1spsC1 GLU 14 HG3 0.02 -0.05 0.06 -0.04 2.34 2.33 1spsC1 SER 15 H 0.02 0.48 -0.23 -0.55 8.46 8.18 1spsC1 SER 15 HA -0.09 0.07 0.36 -0.75 4.49 4.07 1spsC1 SER 15 HB2 0.12 0.10 0.06 -0.04 3.95 4.19 1spsC1 SER 15 HB3 -0.02 0.00 -0.08 -0.04 3.93 3.79 1spsC1 GLU 16 H 0.05 0.40 -0.29 -0.55 8.60 8.22 1spsC1 GLU 16 HA 0.02 0.05 0.30 -0.75 4.29 3.90 1spsC1 GLU 16 HB2 0.04 0.04 0.15 -0.04 2.09 2.27 1spsC1 GLU 16 HB3 0.03 0.00 -0.05 -0.04 1.99 1.93 1spsC1 GLU 16 HG2 0.13 -0.00 -0.05 -0.04 2.34 2.38 1spsC1 GLU 16 HG3 0.22 0.02 -0.04 -0.04 2.34 2.50 1spsC1 ARG 17 H 0.01 0.48 -0.15 -0.55 8.46 8.24 1spsC1 ARG 17 HA 0.00 0.08 0.35 -0.75 4.34 4.01 1spsC1 ARG 17 HB2 0.01 -0.01 0.04 -0.04 1.90 1.89 1spsC1 ARG 17 HB3 0.01 -0.02 0.08 -0.04 1.80 1.83 1spsC1 ARG 17 HG2 0.01 -0.05 0.15 -0.04 1.67 1.75 1spsC1 ARG 17 HG3 0.01 0.10 -0.03 -0.04 1.67 1.70 1spsC1 ARG 17 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 1spsC1 ARG 17 HD3 0.01 -0.06 -0.02 -0.04 3.22 3.11 1spsC1 LEU 18 H -0.01 0.44 -0.20 -0.55 8.37 8.05 1spsC1 LEU 18 HA 0.00 0.05 0.35 -0.75 4.35 4.00 1spsC1 LEU 18 HB2 -0.08 0.03 0.07 -0.04 1.64 1.61 1spsC1 LEU 18 HB3 -0.01 0.10 -0.01 -0.04 1.64 1.68 1spsC1 LEU 18 HG 0.02 0.15 0.08 -0.04 1.64 1.85 1spsC1 LEU 18 HD13 0.09 -0.03 -0.09 -0.04 0.93 0.86 1spsC1 LEU 18 HD23 0.06 -0.02 0.00 -0.04 0.89 0.90 1spsC1 LEU 19 H -0.04 0.45 -0.26 -0.55 8.37 7.97 1spsC1 LEU 19 HA -0.04 0.10 0.42 -0.75 4.35 4.07 1spsC1 LEU 19 HB2 -0.05 0.07 -0.01 -0.04 1.64 1.61 1spsC1 LEU 19 HB3 -0.04 -0.06 -0.01 -0.04 1.64 1.48 1spsC1 LEU 19 HG -0.13 0.03 -0.06 -0.04 1.64 1.43 1spsC1 LEU 19 HD13 -0.11 -0.02 -0.31 -0.04 0.93 0.45 1spsC1 LEU 19 HD23 -0.08 -0.00 -0.17 -0.04 0.89 0.59 1spsC1 LEU 20 H -0.01 0.34 -0.45 -0.55 8.37 7.70 1spsC1 LEU 20 HA -0.01 0.16 0.73 -0.75 4.35 4.48 1spsC1 LEU 20 HB2 -0.00 0.10 0.07 -0.04 1.64 1.77 1spsC1 LEU 20 HB3 -0.01 -0.09 0.14 -0.04 1.64 1.63 1spsC1 LEU 20 HG -0.01 -0.00 -0.12 -0.04 1.64 1.47 1spsC1 LEU 20 HD13 -0.00 -0.05 -0.07 -0.04 0.93 0.77 1spsC1 LEU 20 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 1spsC1 ASN 21 H -0.00 0.27 -0.47 -0.55 8.53 7.78 1spsC1 ASN 21 HD21 0.01 -0.05 0.00 -0.04 7.03 6.96 1spsC1 ASN 21 HD22 0.01 0.14 0.06 -0.04 7.74 7.91 1spsC1 ASN 21 HA 0.01 0.05 0.61 -0.75 4.76 4.67 1spsC1 ASN 21 HB2 0.01 0.13 0.19 -0.04 2.88 3.17 1spsC1 ASN 21 HB3 0.01 0.07 0.20 -0.04 2.79 3.03 1spsC1 PRO 22 HA 0.03 0.14 0.40 -0.51 4.44 4.50 1spsC1 PRO 22 HB2 0.02 -0.01 0.03 -0.04 2.28 2.29 1spsC1 PRO 22 HB3 0.01 0.03 0.12 -0.04 2.02 2.13 1spsC1 PRO 22 HG2 0.01 -0.02 0.05 -0.04 2.03 2.03 1spsC1 PRO 22 HG3 0.01 0.01 0.09 -0.04 2.03 2.09 1spsC1 PRO 22 HD2 0.01 0.03 0.30 -0.04 3.68 3.98 1spsC1 PRO 22 HD3 0.00 0.29 0.28 -0.04 3.65 4.18 1spsC1 GLU 23 H 0.02 0.02 -0.45 -0.55 8.60 7.65 1spsC1 GLU 23 HA 0.03 0.08 0.49 -0.75 4.29 4.13 1spsC1 GLU 23 HB2 0.02 0.01 0.02 -0.04 2.09 2.10 1spsC1 GLU 23 HB3 0.02 -0.00 -0.02 -0.04 1.99 1.94 1spsC1 GLU 23 HG2 0.02 -0.02 -0.05 -0.04 2.34 2.25 1spsC1 GLU 23 HG3 0.01 -0.01 0.00 -0.04 2.34 2.31 1spsC1 ASN 24 H 0.03 0.28 -0.31 -0.55 8.53 7.98 1spsC1 ASN 24 HD21 -0.01 0.23 0.17 -0.04 7.03 7.38 1spsC1 ASN 24 HD22 -0.01 0.09 0.13 -0.04 7.74 7.91 1spsC1 ASN 24 HA 0.02 -0.03 0.24 -0.75 4.76 4.24 1spsC1 ASN 24 HB2 0.03 0.17 0.15 -0.04 2.88 3.18 1spsC1 ASN 24 HB3 0.02 -0.01 0.07 -0.04 2.79 2.82 1spsC1 PRO 25 HA 0.06 0.10 0.61 -0.51 4.44 4.71 1spsC1 PRO 25 HB2 0.03 0.04 0.10 -0.04 2.28 2.42 1spsC1 PRO 25 HB3 0.03 0.02 0.18 -0.04 2.02 2.21 1spsC1 PRO 25 HG2 0.02 -0.01 0.03 -0.04 2.03 2.04 1spsC1 PRO 25 HG3 0.02 0.01 0.06 -0.04 2.03 2.09 1spsC1 PRO 25 HD2 0.02 0.04 0.19 -0.04 3.68 3.90 1spsC1 PRO 25 HD3 0.03 0.21 0.14 -0.04 3.65 3.98 1spsC1 ARG 26 H 0.09 0.15 0.18 -0.55 8.46 8.33 1spsC1 ARG 26 HA 0.13 0.22 0.76 -0.75 4.34 4.70 1spsC1 ARG 26 HB2 0.15 0.02 0.04 -0.04 1.90 2.07 1spsC1 ARG 26 HB3 0.27 -0.01 0.15 -0.04 1.80 2.18 1spsC1 ARG 26 HG2 0.36 0.10 0.04 -0.04 1.67 2.12 1spsC1 ARG 26 HG3 0.19 -0.14 0.14 -0.04 1.67 1.82 1spsC1 ARG 26 HD2 0.11 0.02 0.18 -0.04 3.22 3.49 1spsC1 ARG 26 HD3 -0.03 0.00 0.09 -0.04 3.22 3.24 1spsC1 GLY 27 H 0.11 0.70 0.25 -0.55 8.43 8.94 1spsC1 GLY 27 HA2 -0.03 0.01 0.24 -0.51 4.01 3.72 1spsC1 GLY 27 HA3 -0.27 0.32 0.90 -0.51 4.01 4.45 1spsC1 THR 28 H 0.05 0.13 -0.30 -0.55 8.28 7.62 1spsC1 THR 28 HA 0.10 0.29 0.54 -0.75 4.39 4.56 1spsC1 THR 28 HB 0.04 0.11 0.08 -0.04 4.32 4.50 1spsC1 THR 28 HG23 -0.01 0.00 -0.06 -0.04 1.22 1.11 1spsC1 PHE 29 H -0.10 0.28 0.14 -0.55 8.34 8.11 1spsC1 PHE 29 HA -0.08 0.39 1.15 -0.75 4.62 5.33 1spsC1 PHE 29 HB2 -0.11 -0.07 -0.01 -0.04 3.15 2.91 1spsC1 PHE 29 HB3 -0.10 0.11 -0.35 -0.04 3.06 2.68 1spsC1 PHE 29 HD2 -0.13 0.05 -0.21 -0.04 7.28 6.95 1spsC1 PHE 29 HE2 -0.54 0.01 -0.31 -0.04 7.38 6.50 1spsC1 PHE 29 HZ -0.18 0.00 -0.15 -0.04 7.32 6.96 1spsC1 LEU 30 H 0.12 0.49 0.30 -0.55 8.37 8.73 1spsC1 LEU 30 HA 0.03 0.08 0.51 -0.75 4.35 4.22 1spsC1 LEU 30 HB2 -0.44 0.08 0.17 -0.04 1.64 1.41 1spsC1 LEU 30 HB3 -0.55 0.12 0.16 -0.04 1.64 1.33 1spsC1 LEU 30 HG -0.19 0.04 0.02 -0.04 1.64 1.46 1spsC1 LEU 30 HD13 -0.15 -0.04 -0.28 -0.04 0.93 0.42 1spsC1 LEU 30 HD23 -0.70 -0.00 -0.06 -0.04 0.89 0.08 1spsC1 VAL 31 H 0.41 0.42 0.23 -0.55 8.24 8.75 1spsC1 VAL 31 HA 0.14 0.31 1.13 -0.75 4.13 4.95 1spsC1 VAL 31 HB 0.61 -0.07 0.10 -0.04 2.12 2.72 1spsC1 VAL 31 HG13 0.17 -0.02 -0.04 -0.04 0.97 1.04 1spsC1 VAL 31 HG23 -0.16 -0.01 -0.07 -0.04 0.95 0.67 1spsC1 ARG 32 H 0.19 0.59 0.37 -0.55 8.46 9.06 1spsC1 ARG 32 HA 0.05 -0.02 0.49 -0.75 4.34 4.11 1spsC1 ARG 32 HB2 0.08 0.12 0.18 -0.04 1.90 2.24 1spsC1 ARG 32 HB3 0.06 0.02 -0.07 -0.04 1.80 1.77 1spsC1 ARG 32 HG2 0.10 0.06 -0.11 -0.04 1.67 1.67 1spsC1 ARG 32 HG3 0.12 -0.00 -0.24 -0.04 1.67 1.51 1spsC1 ARG 32 HD2 0.06 0.11 -0.26 -0.04 3.22 3.09 1spsC1 ARG 32 HD3 0.03 -0.01 -0.20 -0.04 3.22 3.01 1spsC1 GLU 33 H 0.15 0.53 0.21 -0.55 8.60 8.95 1spsC1 GLU 33 HA 0.30 0.09 0.83 -0.75 4.29 4.76 1spsC1 GLU 33 HB2 0.18 0.01 -0.06 -0.04 2.09 2.18 1spsC1 GLU 33 HB3 0.08 0.07 -0.11 -0.04 1.99 2.00 1spsC1 GLU 33 HG2 -0.06 0.06 0.07 -0.04 2.34 2.37 1spsC1 GLU 33 HG3 0.37 -0.05 -0.02 -0.04 2.34 2.60 1spsC1 SER 34 H -0.03 0.61 0.22 -0.55 8.46 8.71 1spsC1 SER 34 HA 0.05 0.01 0.35 -0.75 4.49 4.14 1spsC1 SER 34 HB2 0.02 0.07 -0.24 -0.04 3.95 3.76 1spsC1 SER 34 HB3 -0.02 0.41 -0.01 -0.04 3.93 4.27 1spsC1 GLU 35 H 0.01 0.10 0.11 -0.55 8.60 8.28 1spsC1 GLU 35 HA 0.01 0.15 0.36 -0.75 4.29 4.05 1spsC1 GLU 35 HB2 0.00 0.02 0.14 -0.04 2.09 2.20 1spsC1 GLU 35 HB3 -0.02 -0.02 0.01 -0.04 1.99 1.91 1spsC1 GLU 35 HG2 -0.01 0.05 0.06 -0.04 2.34 2.40 1spsC1 GLU 35 HG3 0.00 0.08 0.06 -0.04 2.34 2.44 1spsC1 THR 36 H -0.01 -0.04 -0.44 -0.55 8.28 7.24 1spsC1 THR 36 HA -0.01 0.24 0.88 -0.75 4.39 4.75 1spsC1 THR 36 HB -0.01 0.05 0.03 -0.04 4.32 4.35 1spsC1 THR 36 HG23 -0.02 -0.00 -0.10 -0.04 1.22 1.06 1spsC1 THR 37 H -0.01 0.04 -0.00 -0.55 8.28 7.76 1spsC1 THR 37 HA -0.01 0.05 0.37 -0.75 4.39 4.05 1spsC1 THR 37 HB -0.01 -0.04 0.14 -0.04 4.32 4.36 1spsC1 THR 37 HG23 -0.01 0.04 -0.08 -0.04 1.22 1.13 1spsC1 LYS 38 H -0.02 0.18 0.29 -0.55 8.42 8.32 1spsC1 LYS 38 HA -0.05 0.11 0.54 -0.75 4.32 4.17 1spsC1 LYS 38 HB2 -0.02 -0.00 0.17 -0.04 1.87 1.98 1spsC1 LYS 38 HB3 -0.03 -0.00 0.01 -0.04 1.79 1.73 1spsC1 LYS 38 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 1spsC1 LYS 38 HG3 -0.02 -0.03 0.07 -0.04 1.46 1.44 1spsC1 LYS 38 HD2 -0.01 0.14 -0.10 -0.04 1.69 1.67 1spsC1 LYS 38 HD3 -0.01 -0.02 0.06 -0.04 1.68 1.67 1spsC1 LYS 38 HE2 -0.00 -0.06 0.00 -0.04 2.99 2.89 1spsC1 LYS 38 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1spsC1 GLY 39 H -0.11 0.17 0.21 -0.55 8.43 8.16 1spsC1 GLY 39 HA2 -0.12 -0.01 0.33 -0.51 4.01 3.71 1spsC1 GLY 39 HA3 -0.06 0.10 0.41 -0.51 4.01 3.95 1spsC1 ALA 40 H -0.15 0.18 -0.21 -0.55 8.40 7.66 1spsC1 ALA 40 HA -0.04 0.10 0.84 -0.75 4.34 4.48 1spsC1 ALA 40 HB3 -0.03 0.10 0.04 -0.04 1.41 1.48 1spsC1 TYR 41 H 0.18 0.54 0.26 -0.55 8.29 8.72 1spsC1 TYR 41 HA 0.11 0.04 1.02 -0.75 4.56 4.97 1spsC1 TYR 41 HB2 0.11 -0.07 0.05 -0.04 3.06 3.10 1spsC1 TYR 41 HB3 0.14 0.06 0.24 -0.04 2.98 3.39 1spsC1 TYR 41 HD2 0.25 0.07 -0.20 -0.04 7.15 7.24 1spsC1 TYR 41 HE2 0.32 0.00 -0.12 -0.04 6.85 7.01 1spsC1 CYS 42 H 0.28 0.56 0.26 -0.55 8.50 9.05 1spsC1 CYS 42 HA 0.13 0.24 0.98 -0.75 4.58 5.18 1spsC1 CYS 42 HB2 0.15 -0.04 -0.14 -0.04 2.97 2.89 1spsC1 CYS 42 HB3 0.15 0.04 -0.21 -0.04 2.97 2.91 1spsC1 LEU 43 H 0.10 0.63 0.25 -0.55 8.37 8.80 1spsC1 LEU 43 HA 0.04 0.22 0.85 -0.75 4.35 4.71 1spsC1 LEU 43 HB2 -0.09 -0.07 0.03 -0.04 1.64 1.46 1spsC1 LEU 43 HB3 -0.02 -0.00 0.19 -0.04 1.64 1.77 1spsC1 LEU 43 HG -0.09 0.05 -0.25 -0.04 1.64 1.31 1spsC1 LEU 43 HD13 -0.24 0.02 -0.14 -0.04 0.93 0.54 1spsC1 LEU 43 HD23 -0.44 -0.01 -0.10 -0.04 0.89 0.30 1spsC1 SER 44 H 0.03 0.59 0.24 -0.55 8.46 8.77 1spsC1 SER 44 HA -0.16 0.24 1.07 -0.75 4.49 4.89 1spsC1 SER 44 HB2 -0.10 0.01 0.09 -0.04 3.95 3.90 1spsC1 SER 44 HB3 -0.36 0.04 -0.10 -0.04 3.93 3.47 1spsC1 VAL 45 H -0.07 0.69 0.26 -0.55 8.24 8.56 1spsC1 VAL 45 HA 0.05 0.33 0.82 -0.75 4.13 4.57 1spsC1 VAL 45 HB 0.12 -0.11 0.05 -0.04 2.12 2.14 1spsC1 VAL 45 HG13 0.03 0.07 -0.27 -0.04 0.97 0.76 1spsC1 VAL 45 HG23 -0.02 0.00 -0.25 -0.04 0.95 0.64 1spsC1 SER 46 H 0.02 0.62 0.25 -0.55 8.46 8.81 1spsC1 SER 46 HA -0.00 0.14 0.93 -0.75 4.49 4.80 1spsC1 SER 46 HB2 0.02 0.09 0.18 -0.04 3.95 4.20 1spsC1 SER 46 HB3 -0.01 0.01 0.17 -0.04 3.93 4.06 1spsC1 ASP 47 H 0.03 0.72 0.38 -0.55 8.40 8.99 1spsC1 ASP 47 HA 0.13 0.04 0.76 -0.75 4.63 4.80 1spsC1 ASP 47 HB2 0.07 0.04 -0.34 -0.04 2.71 2.44 1spsC1 ASP 47 HB3 0.04 -0.05 -0.10 -0.04 2.70 2.55 1spsC1 PHE 48 H 0.18 0.24 0.15 -0.55 8.34 8.36 1spsC1 PHE 48 HA 0.01 0.29 0.98 -0.75 4.62 5.14 1spsC1 PHE 48 HB2 0.02 0.08 -0.03 -0.04 3.15 3.18 1spsC1 PHE 48 HB3 0.01 -0.00 0.20 -0.04 3.06 3.22 1spsC1 PHE 48 HD2 0.00 0.04 -0.22 -0.04 7.28 7.06 1spsC1 PHE 48 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.32 1spsC1 PHE 48 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 1spsC1 ASP 49 H 0.01 0.51 0.22 -0.55 8.40 8.58 1spsC1 ASP 49 HA 0.13 0.23 1.00 -0.75 4.63 5.24 1spsC1 ASP 49 HB2 0.04 -0.01 0.18 -0.04 2.71 2.87 1spsC1 ASP 49 HB3 0.05 0.01 -0.06 -0.04 2.70 2.66 1spsC1 ASN 50 H 0.06 0.08 0.05 -0.55 8.53 8.18 1spsC1 ASN 50 HD21 0.10 0.01 0.02 -0.04 7.03 7.11 1spsC1 ASN 50 HD22 0.13 0.03 -0.02 -0.04 7.74 7.85 1spsC1 ASN 50 HA -0.02 0.04 0.34 -0.75 4.76 4.36 1spsC1 ASN 50 HB2 0.22 0.02 -0.22 -0.04 2.88 2.86 1spsC1 ASN 50 HB3 0.08 0.15 0.12 -0.04 2.79 3.10 1spsC1 ALA 51 H 0.00 0.14 0.12 -0.55 8.40 8.12 1spsC1 ALA 51 HA -0.01 0.03 0.42 -0.75 4.34 4.02 1spsC1 ALA 51 HB3 0.00 0.05 -0.03 -0.04 1.41 1.39 1spsC1 LYS 52 H -0.02 0.50 0.39 -0.55 8.42 8.74 1spsC1 LYS 52 HA -0.03 0.09 0.62 -0.75 4.32 4.23 1spsC1 LYS 52 HB2 -0.02 -0.01 0.09 -0.04 1.87 1.89 1spsC1 LYS 52 HB3 -0.03 0.04 -0.02 -0.04 1.79 1.73 1spsC1 LYS 52 HG2 -0.03 -0.00 -0.16 -0.04 1.46 1.23 1spsC1 LYS 52 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.42 1spsC1 LYS 52 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.62 1spsC1 LYS 52 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.57 1spsC1 LYS 52 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1spsC1 LYS 52 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1spsC1 GLY 53 H -0.09 0.33 -0.38 -0.55 8.43 7.74 1spsC1 GLY 53 HA2 -0.29 -0.07 0.12 -0.51 4.01 3.26 1spsC1 GLY 53 HA3 -0.17 0.13 0.36 -0.51 4.01 3.83 1spsC1 LEU 54 H -0.17 0.20 0.18 -0.55 8.37 8.03 1spsC1 LEU 54 HA -0.17 0.20 0.86 -0.75 4.35 4.49 1spsC1 LEU 54 HB2 -0.18 -0.07 0.10 -0.04 1.64 1.44 1spsC1 LEU 54 HB3 -0.09 -0.02 0.22 -0.04 1.64 1.71 1spsC1 LEU 54 HG -0.03 0.04 -0.11 -0.04 1.64 1.50 1spsC1 LEU 54 HD13 0.01 0.04 -0.01 -0.04 0.93 0.93 1spsC1 LEU 54 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.75 1spsC1 ASN 55 H -0.03 0.75 0.38 -0.55 8.53 9.08 1spsC1 ASN 55 HD21 0.02 -0.08 -0.25 -0.04 7.03 6.68 1spsC1 ASN 55 HD22 -0.01 0.19 -0.12 -0.04 7.74 7.75 1spsC1 ASN 55 HA -0.03 0.22 0.92 -0.75 4.76 5.12 1spsC1 ASN 55 HB2 -0.02 -0.04 0.02 -0.04 2.88 2.80 1spsC1 ASN 55 HB3 -0.04 0.01 -0.41 -0.04 2.79 2.31 1spsC1 VAL 56 H -0.01 0.19 0.09 -0.55 8.24 7.97 1spsC1 VAL 56 HA -0.06 0.21 0.81 -0.75 4.13 4.34 1spsC1 VAL 56 HB 0.02 -0.06 0.05 -0.04 2.12 2.09 1spsC1 VAL 56 HG13 -0.26 -0.02 -0.30 -0.04 0.97 0.36 1spsC1 VAL 56 HG23 -0.03 0.02 -0.31 -0.04 0.95 0.60 1spsC1 LYS 57 H -0.07 0.74 0.24 -0.55 8.42 8.77 1spsC1 LYS 57 HA -0.09 0.16 0.97 -0.75 4.32 4.61 1spsC1 LYS 57 HB2 -0.16 -0.04 -0.11 -0.04 1.87 1.52 1spsC1 LYS 57 HB3 -0.23 0.00 0.05 -0.04 1.79 1.57 1spsC1 LYS 57 HG2 0.06 0.30 0.08 -0.04 1.46 1.87 1spsC1 LYS 57 HG3 0.13 -0.09 -0.02 -0.04 1.46 1.43 1spsC1 LYS 57 HD2 -0.01 -0.10 -0.33 -0.04 1.69 1.21 1spsC1 LYS 57 HD3 0.04 0.01 -0.16 -0.04 1.68 1.53 1spsC1 LYS 57 HE2 0.01 0.00 -0.12 -0.04 2.99 2.85 1spsC1 LYS 57 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 1spsC1 HIS 58 H -0.05 0.21 0.12 -0.55 8.41 8.15 1spsC1 HIS 58 HA 0.01 0.23 0.96 -0.75 4.63 5.08 1spsC1 HIS 58 HB2 -0.06 -0.01 0.10 -0.04 3.26 3.25 1spsC1 HIS 58 HB3 -0.01 -0.03 -0.10 -0.04 3.20 3.01 1spsC1 HIS 58 HD2 -0.05 0.08 -0.15 -0.04 6.97 6.80 1spsC1 HIS 58 HE1 -0.02 0.02 -0.10 -0.04 7.75 7.61 1spsC1 TYR 59 H 0.22 0.68 0.20 -0.55 8.29 8.85 1spsC1 TYR 59 HA 0.02 0.21 1.01 -0.75 4.56 5.04 1spsC1 TYR 59 HB2 -0.07 -0.06 0.10 -0.04 3.06 2.98 1spsC1 TYR 59 HB3 -0.04 0.05 -0.03 -0.04 2.98 2.92 1spsC1 TYR 59 HD2 -0.06 0.12 -0.04 -0.04 7.15 7.12 1spsC1 TYR 59 HE2 -0.05 0.06 -0.08 -0.04 6.85 6.74 1spsC1 LYS 60 H 0.10 0.19 0.14 -0.55 8.42 8.29 1spsC1 LYS 60 HA 0.10 0.19 0.81 -0.75 4.32 4.67 1spsC1 LYS 60 HB2 0.05 -0.05 0.06 -0.04 1.87 1.88 1spsC1 LYS 60 HB3 0.05 -0.00 0.18 -0.04 1.79 1.97 1spsC1 LYS 60 HG2 0.02 0.07 -0.22 -0.04 1.46 1.30 1spsC1 LYS 60 HG3 0.04 0.07 0.05 -0.04 1.46 1.58 1spsC1 LYS 60 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 1spsC1 LYS 60 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 1spsC1 LYS 60 HE2 0.01 -0.09 -0.01 -0.04 2.99 2.87 1spsC1 LYS 60 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 1spsC1 ILE 61 H 0.12 0.43 0.15 -0.55 8.25 8.40 1spsC1 ILE 61 HA 0.04 0.21 0.70 -0.75 4.18 4.38 1spsC1 ILE 61 HB 0.21 -0.14 -0.01 -0.04 1.89 1.92 1spsC1 ILE 61 HG12 0.02 -0.01 -0.17 -0.04 1.49 1.29 1spsC1 ILE 61 HG13 0.04 0.05 -0.22 -0.04 1.21 1.03 1spsC1 ILE 61 HG23 0.23 -0.01 -0.20 -0.04 0.93 0.91 1spsC1 ILE 61 HD13 -0.01 -0.02 -0.18 -0.04 0.88 0.63 1spsC1 ARG 62 H -0.24 0.58 0.34 -0.55 8.46 8.59 1spsC1 ARG 62 HA -0.07 0.21 1.08 -0.75 4.34 4.80 1spsC1 ARG 62 HB2 -1.07 0.02 0.04 -0.04 1.90 0.85 1spsC1 ARG 62 HB3 -0.33 0.02 -0.06 -0.04 1.80 1.39 1spsC1 ARG 62 HG2 -0.08 0.04 -0.04 -0.04 1.67 1.55 1spsC1 ARG 62 HG3 -0.11 0.03 -0.36 -0.04 1.67 1.19 1spsC1 ARG 62 HD2 0.02 0.01 -0.08 -0.04 3.22 3.12 1spsC1 ARG 62 HD3 0.01 0.00 -0.06 -0.04 3.22 3.13 1spsC1 LYS 63 H -0.10 0.27 0.15 -0.55 8.42 8.18 1spsC1 LYS 63 HA -0.31 0.26 0.95 -0.75 4.32 4.46 1spsC1 LYS 63 HB2 -0.10 -0.05 0.02 -0.04 1.87 1.70 1spsC1 LYS 63 HB3 -0.08 0.07 0.20 -0.04 1.79 1.93 1spsC1 LYS 63 HG2 -0.13 -0.06 -0.06 -0.04 1.46 1.18 1spsC1 LYS 63 HG3 -0.16 0.07 -0.38 -0.04 1.46 0.95 1spsC1 LYS 63 HD2 -0.82 0.15 -0.08 -0.04 1.69 0.91 1spsC1 LYS 63 HD3 -1.00 -0.14 -0.08 -0.04 1.68 0.43 1spsC1 LYS 63 HE2 -0.17 -0.09 -0.03 -0.04 2.99 2.67 1spsC1 LYS 63 HE3 -0.23 0.27 -0.06 -0.04 2.99 2.93 1spsC1 LEU 64 H -0.03 0.69 0.12 -0.55 8.37 8.59 1spsC1 LEU 64 HA 0.14 -0.01 0.43 -0.75 4.35 4.16 1spsC1 LEU 64 HB2 0.31 -0.02 -0.04 -0.04 1.64 1.84 1spsC1 LEU 64 HB3 0.05 -0.06 -0.17 -0.04 1.64 1.42 1spsC1 LEU 64 HG 0.02 -0.01 -0.05 -0.04 1.64 1.56 1spsC1 LEU 64 HD13 0.02 0.01 -0.10 -0.04 0.93 0.82 1spsC1 LEU 64 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 1spsC1 ASP 65 H 0.02 0.13 0.10 -0.55 8.40 8.10 1spsC1 ASP 65 HA -0.02 0.09 0.22 -0.75 4.63 4.17 1spsC1 ASP 65 HB2 -0.00 0.01 0.04 -0.04 2.71 2.72 1spsC1 ASP 65 HB3 0.00 0.04 0.12 -0.04 2.70 2.82 1spsC1 SER 66 H 0.00 0.07 -0.31 -0.55 8.46 7.67 1spsC1 SER 66 HA -0.01 0.17 0.83 -0.75 4.49 4.74 1spsC1 SER 66 HB2 -0.01 -0.03 0.16 -0.04 3.95 4.03 1spsC1 SER 66 HB3 -0.01 0.02 0.06 -0.04 3.93 3.97 1spsC1 GLY 67 H -0.02 0.32 0.00 -0.55 8.43 8.19 1spsC1 GLY 67 HA2 -0.00 -0.02 0.23 -0.51 4.01 3.71 1spsC1 GLY 67 HA3 -0.00 0.07 0.82 -0.51 4.01 4.39 1spsC1 GLY 68 H 0.03 0.04 0.05 -0.55 8.43 8.00 1spsC1 GLY 68 HA2 -0.10 0.24 0.82 -0.51 4.01 4.46 1spsC1 GLY 68 HA3 0.10 0.18 0.40 -0.51 4.01 4.18 1spsC1 PHE 69 H 0.37 0.57 0.27 -0.55 8.34 8.99 1spsC1 PHE 69 HA 0.07 0.55 1.13 -0.75 4.62 5.61 1spsC1 PHE 69 HB2 0.15 -0.10 -0.02 -0.04 3.15 3.14 1spsC1 PHE 69 HB3 0.09 0.00 -0.06 -0.04 3.06 3.05 1spsC1 PHE 69 HD2 0.13 0.05 -0.20 -0.04 7.28 7.22 1spsC1 PHE 69 HE2 0.21 0.05 -0.04 -0.04 7.38 7.56 1spsC1 PHE 69 HZ 0.10 0.03 -0.03 -0.04 7.32 7.38 1spsC1 TYR 70 H -0.12 0.51 0.32 -0.55 8.29 8.44 1spsC1 TYR 70 HA 0.34 0.22 1.00 -0.75 4.56 5.36 1spsC1 TYR 70 HB2 0.10 -0.40 0.06 -0.04 3.06 2.79 1spsC1 TYR 70 HB3 0.07 0.04 -0.11 -0.04 2.98 2.94 1spsC1 TYR 70 HD2 0.06 -0.02 -0.48 -0.04 7.15 6.67 1spsC1 TYR 70 HE2 0.03 0.04 -0.20 -0.04 6.85 6.67 1spsC1 ILE 71 H 0.37 0.21 0.24 -0.55 8.25 8.53 1spsC1 ILE 71 HA 0.12 0.34 0.92 -0.75 4.18 4.80 1spsC1 ILE 71 HB 0.10 0.00 0.13 -0.04 1.89 2.08 1spsC1 ILE 71 HG12 0.01 0.07 -0.17 -0.04 1.49 1.35 1spsC1 ILE 71 HG13 0.07 -0.10 -0.12 -0.04 1.21 1.02 1spsC1 ILE 71 HG23 0.05 0.02 -0.06 -0.04 0.93 0.90 1spsC1 ILE 71 HD13 -0.49 0.01 -0.09 -0.04 0.88 0.27 1spsC1 THR 72 H 0.31 -0.02 0.19 -0.55 8.28 8.21 1spsC1 THR 72 HA 0.19 0.36 1.02 -0.75 4.39 5.20 1spsC1 THR 72 HB 0.12 0.12 0.05 -0.04 4.32 4.57 1spsC1 THR 72 HG23 0.20 0.04 0.04 -0.04 1.22 1.47 1spsC1 SER 73 H 0.15 0.06 -0.06 -0.55 8.46 8.07 1spsC1 SER 73 HA -0.45 0.01 0.14 -0.75 4.49 3.43 1spsC1 SER 73 HB2 -0.14 0.10 0.21 -0.04 3.95 4.08 1spsC1 SER 73 HB3 -0.28 -0.01 -0.03 -0.04 3.93 3.57 1spsC1 ARG 74 H -0.02 0.31 -0.54 -0.55 8.46 7.65 1spsC1 ARG 74 HA -0.06 0.12 0.51 -0.75 4.34 4.15 1spsC1 ARG 74 HB2 0.01 -0.06 0.05 -0.04 1.90 1.86 1spsC1 ARG 74 HB3 -0.02 0.04 0.04 -0.04 1.80 1.83 1spsC1 ARG 74 HG2 -0.00 0.03 0.03 -0.04 1.67 1.69 1spsC1 ARG 74 HG3 0.02 0.03 0.01 -0.04 1.67 1.69 1spsC1 ARG 74 HD2 0.03 0.01 -0.00 -0.04 3.22 3.22 1spsC1 ARG 74 HD3 0.04 0.04 0.00 -0.04 3.22 3.26 1spsC1 THR 75 H 0.00 0.02 -0.14 -0.55 8.28 7.61 1spsC1 THR 75 HA -0.33 0.21 0.63 -0.75 4.39 4.15 1spsC1 THR 75 HB 0.14 -0.12 0.22 -0.04 4.32 4.52 1spsC1 THR 75 HG23 -0.42 0.04 0.01 -0.04 1.22 0.81 1spsC1 GLN 76 H -0.35 0.33 0.12 -0.55 8.47 8.02 1spsC1 GLN 76 HE21 -0.20 -0.03 -0.03 -0.04 6.97 6.68 1spsC1 GLN 76 HE22 -0.20 0.37 0.04 -0.04 7.69 7.85 1spsC1 GLN 76 HA 0.03 0.13 0.86 -0.75 4.36 4.62 1spsC1 GLN 76 HB2 -0.13 0.03 -0.03 -0.04 2.15 1.98 1spsC1 GLN 76 HB3 0.02 -0.09 -0.03 -0.04 2.02 1.88 1spsC1 GLN 76 HG2 -0.05 -0.18 -0.27 -0.04 2.40 1.85 1spsC1 GLN 76 HG3 -0.13 0.25 -0.12 -0.04 2.39 2.35 1spsC1 PHE 77 H 0.20 0.29 0.25 -0.55 8.34 8.52 1spsC1 PHE 77 HA 0.01 0.22 1.08 -0.75 4.62 5.17 1spsC1 PHE 77 HB2 0.13 0.09 0.06 -0.04 3.15 3.40 1spsC1 PHE 77 HB3 0.04 -0.17 0.01 -0.04 3.06 2.90 1spsC1 PHE 77 HD2 0.02 0.02 -0.12 -0.04 7.28 7.16 1spsC1 PHE 77 HE2 -0.21 -0.01 -0.04 -0.04 7.38 7.08 1spsC1 PHE 77 HZ -0.68 0.03 -0.04 -0.04 7.32 6.59 1spsC1 SER 78 H 0.22 0.20 0.19 -0.55 8.46 8.52 1spsC1 SER 78 HA 0.13 0.12 0.37 -0.75 4.49 4.36 1spsC1 SER 78 HB2 0.12 -0.07 0.06 -0.04 3.95 4.01 1spsC1 SER 78 HB3 0.09 0.08 0.12 -0.04 3.93 4.17 1spsC1 SER 79 H 0.24 0.12 -0.21 -0.55 8.46 8.05 1spsC1 SER 79 HA 0.27 0.25 0.58 -0.75 4.49 4.83 1spsC1 SER 79 HB2 -0.00 -0.08 0.11 -0.04 3.95 3.94 1spsC1 SER 79 HB3 0.11 0.30 -0.16 -0.04 3.93 4.13 1spsC1 LEU 80 H -0.48 0.28 0.12 -0.55 8.37 7.75 1spsC1 LEU 80 HA -0.41 0.13 0.48 -0.75 4.35 3.79 1spsC1 LEU 80 HB2 -0.22 0.02 0.09 -0.04 1.64 1.49 1spsC1 LEU 80 HB3 -0.20 0.05 0.01 -0.04 1.64 1.46 1spsC1 LEU 80 HG -1.08 0.01 0.00 -0.04 1.64 0.53 1spsC1 LEU 80 HD13 -0.67 0.02 -0.04 -0.04 0.93 0.21 1spsC1 LEU 80 HD23 -0.37 0.01 -0.06 -0.04 0.89 0.43 1spsC1 GLN 81 H -0.03 0.07 -0.23 -0.55 8.47 7.74 1spsC1 GLN 81 HE21 -0.01 0.04 0.02 -0.04 6.97 6.98 1spsC1 GLN 81 HE22 0.01 -0.01 0.04 -0.04 7.69 7.69 1spsC1 GLN 81 HA 0.21 0.15 0.40 -0.75 4.36 4.37 1spsC1 GLN 81 HB2 0.05 -0.07 0.06 -0.04 2.15 2.14 1spsC1 GLN 81 HB3 0.08 0.10 -0.10 -0.04 2.02 2.07 1spsC1 GLN 81 HG2 0.06 0.07 -0.00 -0.04 2.40 2.49 1spsC1 GLN 81 HG3 0.17 0.07 0.00 -0.04 2.39 2.59 1spsC1 GLN 82 H 0.02 0.08 -0.14 -0.55 8.47 7.89 1spsC1 GLN 82 HE21 0.06 0.06 -0.01 -0.04 6.97 7.05 1spsC1 GLN 82 HE22 0.07 -0.01 0.00 -0.04 7.69 7.72 1spsC1 GLN 82 HA 0.02 0.17 0.56 -0.75 4.36 4.36 1spsC1 GLN 82 HB2 0.09 0.03 0.10 -0.04 2.15 2.32 1spsC1 GLN 82 HB3 0.17 -0.11 0.09 -0.04 2.02 2.14 1spsC1 GLN 82 HG2 0.13 0.04 0.06 -0.04 2.40 2.59 1spsC1 GLN 82 HG3 0.27 0.03 0.01 -0.04 2.39 2.67 1spsC1 LEU 83 H -0.20 0.22 -0.41 -0.55 8.37 7.43 1spsC1 LEU 83 HA -1.75 0.07 0.39 -0.75 4.35 2.31 1spsC1 LEU 83 HB2 -0.31 0.04 0.05 -0.04 1.64 1.38 1spsC1 LEU 83 HB3 -0.35 0.12 0.14 -0.04 1.64 1.50 1spsC1 LEU 83 HG -0.20 -0.03 -0.10 -0.04 1.64 1.27 1spsC1 LEU 83 HD13 -0.22 0.01 -0.23 -0.04 0.93 0.44 1spsC1 LEU 83 HD23 0.06 -0.00 -0.19 -0.04 0.89 0.71 1spsC1 VAL 84 H -0.35 0.52 -0.14 -0.55 8.24 7.72 1spsC1 VAL 84 HA -0.47 0.05 0.34 -0.75 4.13 3.30 1spsC1 VAL 84 HB -0.45 0.07 0.13 -0.04 2.12 1.82 1spsC1 VAL 84 HG13 -0.81 0.01 -0.14 -0.04 0.97 -0.01 1spsC1 VAL 84 HG23 -1.14 0.01 -0.02 -0.04 0.95 -0.24 1spsC1 ALA 85 H -0.14 0.37 -0.25 -0.55 8.40 7.83 1spsC1 ALA 85 HA -0.04 0.09 0.39 -0.75 4.34 4.03 1spsC1 ALA 85 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 1spsC1 TYR 86 H -0.08 0.51 -0.28 -0.55 8.29 7.88 1spsC1 TYR 86 HA -0.09 -0.01 0.35 -0.75 4.56 4.06 1spsC1 TYR 86 HB2 0.02 0.08 0.15 -0.04 3.06 3.26 1spsC1 TYR 86 HB3 -0.55 0.05 0.12 -0.04 2.98 2.55 1spsC1 TYR 86 HD2 -0.48 -0.02 -0.05 -0.04 7.15 6.56 1spsC1 TYR 86 HE2 -0.05 -0.03 0.07 -0.04 6.85 6.79 1spsC1 TYR 87 H -0.15 0.44 -0.09 -0.55 8.29 7.94 1spsC1 TYR 87 HA -0.17 0.05 0.25 -0.75 4.56 3.93 1spsC1 TYR 87 HB2 -0.32 0.08 0.01 -0.04 3.06 2.79 1spsC1 TYR 87 HB3 -0.24 0.01 0.03 -0.04 2.98 2.74 1spsC1 TYR 87 HD2 -0.19 0.09 -0.04 -0.04 7.15 6.97 1spsC1 TYR 87 HE2 -0.00 0.04 -0.04 -0.04 6.85 6.80 1spsC1 SER 88 H -0.16 0.22 -0.61 -0.55 8.46 7.37 1spsC1 SER 88 HA -0.15 0.15 0.72 -0.75 4.49 4.45 1spsC1 SER 88 HB2 -0.09 0.17 0.20 -0.04 3.95 4.19 1spsC1 SER 88 HB3 -0.05 -0.07 0.03 -0.04 3.93 3.79 1spsC1 LYS 89 H -0.16 0.21 -0.31 -0.55 8.42 7.61 1spsC1 LYS 89 HA -0.08 0.18 0.90 -0.75 4.32 4.57 1spsC1 LYS 89 HB2 -0.13 0.00 0.23 -0.04 1.87 1.93 1spsC1 LYS 89 HB3 -0.09 -0.06 0.13 -0.04 1.79 1.74 1spsC1 LYS 89 HG2 -0.03 -0.04 0.02 -0.04 1.46 1.36 1spsC1 LYS 89 HG3 -0.05 0.09 -0.21 -0.04 1.46 1.25 1spsC1 LYS 89 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 1spsC1 LYS 89 HD3 -0.03 0.16 -0.01 -0.04 1.68 1.76 1spsC1 LYS 89 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1spsC1 LYS 89 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 1spsC1 HIS 90 H -0.35 0.14 0.18 -0.55 8.41 7.83 1spsC1 HIS 90 HA -0.21 0.09 0.53 -0.75 4.63 4.28 1spsC1 HIS 90 HB2 -0.30 -0.01 0.12 -0.04 3.26 3.03 1spsC1 HIS 90 HB3 -0.99 -0.01 0.24 -0.04 3.20 2.39 1spsC1 HIS 90 HD2 -0.08 0.02 -0.02 -0.04 6.97 6.84 1spsC1 HIS 90 HE1 0.04 -0.02 -0.04 -0.04 7.75 7.69 1spsC1 ALA 91 H -0.21 0.50 0.16 -0.55 8.40 8.30 1spsC1 ALA 91 HA 0.08 0.00 0.40 -0.75 4.34 4.06 1spsC1 ALA 91 HB3 -0.02 0.05 0.04 -0.04 1.41 1.44 1spsC1 ASP 92 H 0.09 0.44 0.24 -0.55 8.40 8.63 1spsC1 ASP 92 HA 0.04 0.17 1.04 -0.75 4.63 5.12 1spsC1 ASP 92 HB2 0.13 -0.00 -0.02 -0.04 2.71 2.78 1spsC1 ASP 92 HB3 0.05 0.02 -0.03 -0.04 2.70 2.69 1spsC1 GLY 93 H 0.06 0.37 0.17 -0.55 8.43 8.49 1spsC1 GLY 93 HA2 0.07 0.02 0.32 -0.51 4.01 3.92 1spsC1 GLY 93 HA3 0.10 0.12 0.74 -0.51 4.01 4.46 1spsC1 LEU 94 H 0.02 0.09 -0.36 -0.55 8.37 7.57 1spsC1 LEU 94 HA -0.07 0.05 0.33 -0.75 4.35 3.91 1spsC1 LEU 94 HB2 -0.13 -0.02 -0.09 -0.04 1.64 1.37 1spsC1 LEU 94 HB3 -0.13 0.08 -0.08 -0.04 1.64 1.47 1spsC1 LEU 94 HG -0.87 -0.03 -0.02 -0.04 1.64 0.67 1spsC1 LEU 94 HD13 -1.00 -0.01 -0.12 -0.04 0.93 -0.25 1spsC1 LEU 94 HD23 -0.47 0.04 -0.06 -0.04 0.89 0.36 1spsC1 CYS 95 H 0.14 0.11 0.11 -0.55 8.50 8.31 1spsC1 CYS 95 HA 0.07 0.10 0.37 -0.75 4.58 4.37 1spsC1 CYS 95 HB2 0.09 0.00 0.02 -0.04 2.97 3.04 1spsC1 CYS 95 HB3 0.14 -0.01 0.07 -0.04 2.97 3.13 1spsC1 HIS 96 H 0.06 0.10 -0.43 -0.55 8.41 7.60 1spsC1 HIS 96 HA -0.02 0.05 0.25 -0.75 4.63 4.17 1spsC1 HIS 96 HB2 0.01 0.15 -0.07 -0.04 3.26 3.31 1spsC1 HIS 96 HB3 -0.00 -0.00 -0.15 -0.04 3.20 3.01 1spsC1 HIS 96 HD2 0.02 -0.21 -0.33 -0.04 6.97 6.41 1spsC1 HIS 96 HE1 -0.02 -0.03 0.06 -0.04 7.75 7.72 1spsC1 ARG 97 H 0.36 0.09 0.11 -0.55 8.46 8.47 1spsC1 ARG 97 HA -0.07 0.18 0.57 -0.75 4.34 4.27 1spsC1 ARG 97 HB2 0.00 -0.05 0.13 -0.04 1.90 1.93 1spsC1 ARG 97 HB3 -0.11 -0.08 0.12 -0.04 1.80 1.69 1spsC1 ARG 97 HG2 -0.12 0.07 -0.27 -0.04 1.67 1.30 1spsC1 ARG 97 HG3 -0.09 0.16 -0.08 -0.04 1.67 1.62 1spsC1 ARG 97 HD2 -0.03 -0.07 0.06 -0.04 3.22 3.14 1spsC1 ARG 97 HD3 -0.04 -0.14 0.01 -0.04 3.22 3.02 1spsC1 LEU 98 H -0.17 0.64 0.08 -0.55 8.37 8.37 1spsC1 LEU 98 HA -0.19 0.24 0.55 -0.75 4.35 4.20 1spsC1 LEU 98 HB2 -0.43 -0.00 -0.05 -0.04 1.64 1.12 1spsC1 LEU 98 HB3 -1.11 -0.04 -0.10 -0.04 1.64 0.35 1spsC1 LEU 98 HG -0.36 -0.02 -0.18 -0.04 1.64 1.05 1spsC1 LEU 98 HD13 -0.97 0.01 -0.08 -0.04 0.93 -0.15 1spsC1 LEU 98 HD23 -0.57 -0.00 -0.16 -0.04 0.89 0.11 1spsC1 THR 99 H -0.07 0.30 0.09 -0.55 8.28 8.05 1spsC1 THR 99 HA -0.03 0.13 0.67 -0.75 4.39 4.41 1spsC1 THR 99 HB -0.03 -0.06 0.03 -0.04 4.32 4.21 1spsC1 THR 99 HG23 -0.30 0.08 0.06 -0.04 1.22 1.03 1spsC1 ASN 100 H 0.10 0.16 -0.12 -0.55 8.53 8.12 1spsC1 ASN 100 HD21 0.02 -0.03 -0.02 -0.04 7.03 6.97 1spsC1 ASN 100 HD22 0.02 0.00 -0.05 -0.04 7.74 7.67 1spsC1 ASN 100 HA 0.14 0.16 0.83 -0.75 4.76 5.13 1spsC1 ASN 100 HB2 0.04 -0.01 -0.32 -0.04 2.88 2.55 1spsC1 ASN 100 HB3 0.02 0.04 -0.10 -0.04 2.79 2.71 1spsC1 VAL 101 H -0.03 0.12 0.10 -0.55 8.24 7.88 1spsC1 VAL 101 HA -0.63 0.06 0.39 -0.75 4.13 3.20 1spsC1 VAL 101 HB -0.02 -0.00 0.03 -0.04 2.12 2.09 1spsC1 VAL 101 HG13 0.04 0.02 -0.17 -0.04 0.97 0.82 1spsC1 VAL 101 HG23 0.05 -0.02 -0.01 -0.04 0.95 0.94 1spsC1 CYS 102 H -0.21 0.45 0.34 -0.55 8.50 8.53 1spsC1 CYS 102 HA -0.05 0.10 0.39 -0.75 4.58 4.27 1spsC1 CYS 102 HB2 -0.17 0.01 -0.03 -0.04 2.97 2.73 1spsC1 CYS 102 HB3 -0.27 -0.07 0.17 -0.04 2.97 2.77 1spsC1 PRO 103 HA 0.06 -0.10 0.54 -0.51 4.44 4.43 1spsC1 PRO 103 HB2 0.02 0.01 0.11 -0.04 2.28 2.38 1spsC1 PRO 103 HB3 0.02 -0.01 0.06 -0.04 2.02 2.05 1spsC1 PRO 103 HG2 0.01 -0.01 0.07 -0.04 2.03 2.05 1spsC1 PRO 103 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 1spsC1 PRO 103 HD2 0.01 0.07 0.21 -0.04 3.68 3.92 1spsC1 PRO 103 HD3 -0.01 0.32 0.33 -0.04 3.65 4.25 1spsC1 THR 104 H 0.07 0.06 0.13 -0.55 8.28 7.99 1spsC1 THR 104 HA 0.18 0.13 0.12 -0.75 4.39 4.06 1spsC1 THR 104 HB 0.00 -0.02 0.07 -0.04 4.32 4.33 1spsC1 THR 104 HG23 0.00 -0.00 0.02 -0.04 1.22 1.20