============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 4 0.900 26.871 39.302 3.598 -99.200 -91.000 HIS 36 0.900 37.023 44.085 27.828 -99.200 -91.000 HIS 61 0.900 21.917 37.378 31.193 -99.200 -91.000 HIS 77 0.900 30.676 43.288 27.031 -99.200 -91.000 TRP 83 1.040 32.919 19.453 24.154 -99.200 -91.000 TRP6 83 1.020 30.704 19.285 23.334 -99.200 -91.000 TYR 98 0.840 26.381 31.951 18.098 -99.200 -91.000 TYR 110 0.840 22.379 49.106 18.482 -99.200 -91.000 PHE 115 1.000 26.088 36.798 16.935 -99.200 -91.000 TYR 123 0.840 34.612 29.447 27.852 -99.200 -91.000 TYR 125 0.840 29.835 23.450 21.555 -99.200 -91.000 PHE 141 1.000 16.625 36.891 16.323 -99.200 -91.000 HIS 145 0.900 12.959 37.670 15.633 -99.200 -91.000 TYR 152 0.840 28.387 42.018 7.922 -99.200 -91.000 PHE 153 1.000 27.430 33.429 11.640 -99.200 -91.000 TYR 156 0.840 43.329 35.277 14.823 -99.200 -91.000 HIS 162 0.900 36.517 24.946 3.740 -99.200 -91.000 TYR 164 0.840 30.684 30.045 11.530 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spvA1 THR 3 HA -0.07 -0.03 0.17 -0.75 4.39 3.71 1spvA1 THR 3 HB -0.00 -0.03 0.07 -0.04 4.32 4.31 1spvA1 THR 3 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.11 1spvA1 ARG 4 H -0.10 0.19 0.16 -0.55 8.46 8.16 1spvA1 ARG 4 HA 0.01 0.17 0.94 -0.75 4.34 4.70 1spvA1 ARG 4 HB2 -0.03 -0.06 0.09 -0.04 1.90 1.86 1spvA1 ARG 4 HB3 -0.01 0.19 0.24 -0.04 1.80 2.18 1spvA1 ARG 4 HG2 0.02 0.06 0.06 -0.04 1.67 1.77 1spvA1 ARG 4 HG3 -0.00 -0.13 -0.10 -0.04 1.67 1.40 1spvA1 ARG 4 HD2 0.01 -0.09 0.03 -0.04 3.22 3.13 1spvA1 ARG 4 HD3 0.01 -0.06 0.01 -0.04 3.22 3.14 1spvA1 ILE 5 H -0.27 0.17 0.08 -0.55 8.25 7.67 1spvA1 ILE 5 HA -0.20 0.30 1.08 -0.75 4.18 4.61 1spvA1 ILE 5 HB -0.08 0.00 0.10 -0.04 1.89 1.87 1spvA1 ILE 5 HG12 -0.06 0.05 -0.15 -0.04 1.49 1.29 1spvA1 ILE 5 HG13 -0.06 -0.06 -0.24 -0.04 1.21 0.82 1spvA1 ILE 5 HG23 0.09 -0.03 -0.17 -0.04 0.93 0.78 1spvA1 ILE 5 HD13 0.04 0.00 -0.08 -0.04 0.88 0.81 1spvA1 HIS 6 H -0.14 0.61 0.34 -0.55 8.41 8.67 1spvA1 HIS 6 HA 0.02 0.17 0.91 -0.75 4.63 4.97 1spvA1 HIS 6 HB2 -0.16 -0.04 -0.04 -0.04 3.26 2.98 1spvA1 HIS 6 HB3 0.06 -0.00 -0.04 -0.04 3.20 3.18 1spvA1 HIS 6 HD2 -0.59 0.10 -0.35 -0.04 6.97 6.08 1spvA1 HIS 6 HE1 -0.01 -0.00 -0.09 -0.04 7.75 7.60 1spvA1 VAL 7 H 0.16 0.24 0.16 -0.55 8.24 8.25 1spvA1 VAL 7 HA 0.20 0.18 0.97 -0.75 4.13 4.72 1spvA1 VAL 7 HB 0.11 0.01 0.12 -0.04 2.12 2.32 1spvA1 VAL 7 HG13 0.07 0.02 -0.06 -0.04 0.97 0.95 1spvA1 VAL 7 HG23 0.20 -0.00 -0.20 -0.04 0.95 0.91 1spvA1 VAL 8 H 0.11 0.75 0.30 -0.55 8.24 8.85 1spvA1 VAL 8 HA 0.08 0.17 0.87 -0.75 4.13 4.50 1spvA1 VAL 8 HB 0.13 0.07 -0.22 -0.04 2.12 2.05 1spvA1 VAL 8 HG13 0.09 -0.02 -0.21 -0.04 0.97 0.78 1spvA1 VAL 8 HG23 0.03 -0.01 -0.28 -0.04 0.95 0.65 1spvA1 GLN 9 H 0.04 0.22 0.11 -0.55 8.47 8.29 1spvA1 GLN 9 HA 0.03 0.26 0.86 -0.75 4.36 4.76 1spvA1 GLN 9 HB2 0.02 -0.06 0.02 -0.04 2.15 2.09 1spvA1 GLN 9 HB3 0.02 0.00 0.16 -0.04 2.02 2.17 1spvA1 GLN 9 HG2 -0.01 -0.03 -0.03 -0.04 2.40 2.29 1spvA1 GLN 9 HG3 -0.00 0.01 -0.27 -0.04 2.39 2.09 1spvA1 GLN 9 HE21 -0.19 0.26 0.02 -0.04 6.97 7.02 1spvA1 GLN 9 HE22 -0.08 -0.05 -0.07 -0.04 7.69 7.45 1spvA1 GLY 10 H 0.06 0.44 0.12 -0.55 8.43 8.51 1spvA1 GLY 10 HA2 0.06 0.04 0.25 -0.51 4.01 3.85 1spvA1 GLY 10 HA3 0.03 0.13 0.48 -0.51 4.01 4.14 1spvA1 ASP 11 H 0.03 0.25 0.05 -0.55 8.40 8.18 1spvA1 ASP 11 HA 0.04 0.06 0.70 -0.75 4.63 4.67 1spvA1 ASP 11 HB2 0.04 0.05 0.05 -0.04 2.71 2.80 1spvA1 ASP 11 HB3 0.00 0.06 0.14 -0.04 2.70 2.86 1spvA1 ILE 12 H -0.00 0.18 0.09 -0.55 8.25 7.98 1spvA1 ILE 12 HA -0.03 0.10 0.23 -0.75 4.18 3.73 1spvA1 ILE 12 HB -0.00 0.01 0.04 -0.04 1.89 1.89 1spvA1 ILE 12 HG12 -0.07 0.06 -0.09 -0.04 1.49 1.35 1spvA1 ILE 12 HG13 -0.04 -0.00 -0.01 -0.04 1.21 1.12 1spvA1 ILE 12 HG23 -0.05 -0.00 -0.10 -0.04 0.93 0.75 1spvA1 ILE 12 HD13 -0.03 0.05 -0.22 -0.04 0.88 0.65 1spvA1 THR 13 H -0.04 -0.03 -0.41 -0.55 8.28 7.26 1spvA1 THR 13 HA -0.07 0.16 0.35 -0.75 4.39 4.08 1spvA1 THR 13 HB -0.05 0.10 0.07 -0.04 4.32 4.39 1spvA1 THR 13 HG23 -0.06 -0.00 -0.18 -0.04 1.22 0.94 1spvA1 LYS 14 H -0.05 0.37 -0.50 -0.55 8.42 7.69 1spvA1 LYS 14 HA -0.05 0.26 0.86 -0.75 4.32 4.64 1spvA1 LYS 14 HB2 -0.03 0.03 0.01 -0.04 1.87 1.84 1spvA1 LYS 14 HB3 -0.04 -0.00 0.10 -0.04 1.79 1.81 1spvA1 LYS 14 HG2 -0.03 0.11 -0.13 -0.04 1.46 1.37 1spvA1 LYS 14 HG3 -0.03 -0.15 -0.20 -0.04 1.46 1.04 1spvA1 LYS 14 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.56 1spvA1 LYS 14 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.65 1spvA1 LYS 14 HE2 -0.01 -0.08 -0.04 -0.04 2.99 2.82 1spvA1 LYS 14 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 1spvA1 LEU 15 H -0.08 0.25 -0.21 -0.55 8.37 7.78 1spvA1 LEU 15 HA -0.12 0.04 0.54 -0.75 4.35 4.06 1spvA1 LEU 15 HB2 -0.11 -0.09 -0.06 -0.04 1.64 1.34 1spvA1 LEU 15 HB3 -0.13 0.08 0.06 -0.04 1.64 1.61 1spvA1 LEU 15 HG -0.32 0.09 -0.49 -0.04 1.64 0.88 1spvA1 LEU 15 HD13 -0.29 -0.01 -0.11 -0.04 0.93 0.48 1spvA1 LEU 15 HD23 -0.33 -0.03 -0.18 -0.04 0.89 0.32 1spvA1 ALA 16 H -0.13 0.10 0.11 -0.55 8.40 7.95 1spvA1 ALA 16 HA -0.10 0.47 0.64 -0.75 4.34 4.59 1spvA1 ALA 16 HB3 -0.08 -0.02 0.11 -0.04 1.41 1.38 1spvA1 VAL 17 H -0.13 0.49 0.25 -0.55 8.24 8.30 1spvA1 VAL 17 HA -0.10 0.12 0.62 -0.75 4.13 4.01 1spvA1 VAL 17 HB -0.08 -0.12 -0.20 -0.04 2.12 1.68 1spvA1 VAL 17 HG13 -0.29 -0.01 -0.41 -0.04 0.97 0.22 1spvA1 VAL 17 HG23 -0.15 0.03 -0.32 -0.04 0.95 0.48 1spvA1 ASP 18 H -0.06 0.09 0.15 -0.55 8.40 8.03 1spvA1 ASP 18 HA -0.14 0.04 0.55 -0.75 4.63 4.32 1spvA1 ASP 18 HB2 -0.04 0.08 0.40 -0.04 2.71 3.10 1spvA1 ASP 18 HB3 -0.30 0.07 0.10 -0.04 2.70 2.52 1spvA1 VAL 19 H -0.19 0.40 0.15 -0.55 8.24 8.05 1spvA1 VAL 19 HA -0.31 0.38 1.06 -0.75 4.13 4.51 1spvA1 VAL 19 HB -0.49 0.04 -0.18 -0.04 2.12 1.45 1spvA1 VAL 19 HG13 -0.16 -0.02 0.04 -0.04 0.97 0.79 1spvA1 VAL 19 HG23 -0.24 -0.02 -0.34 -0.04 0.95 0.32 1spvA1 ILE 20 H -0.23 0.57 0.34 -0.55 8.25 8.39 1spvA1 ILE 20 HA -0.20 0.11 1.00 -0.75 4.18 4.34 1spvA1 ILE 20 HB -0.18 0.00 0.10 -0.04 1.89 1.78 1spvA1 ILE 20 HG12 -0.14 0.01 -0.05 -0.04 1.49 1.27 1spvA1 ILE 20 HG13 -0.16 -0.04 -0.30 -0.04 1.21 0.67 1spvA1 ILE 20 HG23 -0.14 -0.03 -0.22 -0.04 0.93 0.50 1spvA1 ILE 20 HD13 -0.12 0.03 -0.13 -0.04 0.88 0.62 1spvA1 VAL 21 H -0.27 0.67 0.35 -0.55 8.24 8.44 1spvA1 VAL 21 HA -0.26 0.23 0.98 -0.75 4.13 4.32 1spvA1 VAL 21 HB -0.37 -0.04 0.26 -0.04 2.12 1.93 1spvA1 VAL 21 HG13 -0.07 -0.01 -0.15 -0.04 0.97 0.70 1spvA1 VAL 21 HG23 -0.83 0.00 -0.11 -0.04 0.95 -0.03 1spvA1 ASN 22 H -0.20 0.93 0.41 -0.55 8.53 9.12 1spvA1 ASN 22 HA -0.08 0.04 0.84 -0.75 4.76 4.80 1spvA1 ASN 22 HB2 -0.22 0.05 -0.11 -0.04 2.88 2.57 1spvA1 ASN 22 HB3 -0.26 0.06 0.07 -0.04 2.79 2.62 1spvA1 ASN 22 HD21 0.27 -0.05 -0.15 -0.04 7.03 7.06 1spvA1 ASN 22 HD22 0.37 0.08 -0.12 -0.04 7.74 8.03 1spvA1 ALA 23 H -0.02 0.09 0.07 -0.55 8.40 7.99 1spvA1 ALA 23 HA -0.00 0.26 0.73 -0.75 4.34 4.57 1spvA1 ALA 23 HB3 -0.03 -0.06 0.15 -0.04 1.41 1.43 1spvA1 ALA 24 H 0.05 0.68 0.24 -0.55 8.40 8.83 1spvA1 ALA 24 HA 0.03 0.06 0.84 -0.75 4.34 4.51 1spvA1 ALA 24 HB3 0.13 0.00 -0.05 -0.04 1.41 1.45 1spvA1 ASN 25 H 0.05 0.13 0.10 -0.55 8.53 8.26 1spvA1 ASN 25 HA 0.15 0.24 0.88 -0.75 4.76 5.28 1spvA1 ASN 25 HB2 0.11 0.06 0.11 -0.04 2.88 3.12 1spvA1 ASN 25 HB3 0.07 -0.04 0.00 -0.04 2.79 2.79 1spvA1 ASN 25 HD21 -0.01 0.27 -0.09 -0.04 7.03 7.16 1spvA1 ASN 25 HD22 0.01 -0.12 -0.04 -0.04 7.74 7.55 1spvA1 PRO 26 HA 0.06 0.22 0.39 -0.51 4.44 4.60 1spvA1 PRO 26 HB2 0.03 -0.00 -0.05 -0.04 2.28 2.21 1spvA1 PRO 26 HB3 0.05 0.18 0.07 -0.04 2.02 2.29 1spvA1 PRO 26 HG2 0.05 -0.01 0.04 -0.04 2.03 2.06 1spvA1 PRO 26 HG3 0.05 0.04 0.05 -0.04 2.03 2.13 1spvA1 PRO 26 HD2 0.12 0.02 0.21 -0.04 3.68 3.99 1spvA1 PRO 26 HD3 0.12 0.17 0.17 -0.04 3.65 4.07 1spvA1 SER 27 H 0.03 0.00 -0.41 -0.55 8.46 7.54 1spvA1 SER 27 HA 0.01 0.11 0.42 -0.75 4.49 4.28 1spvA1 SER 27 HB2 -0.00 0.04 0.05 -0.04 3.95 4.00 1spvA1 SER 27 HB3 0.01 -0.07 0.04 -0.04 3.93 3.87 1spvA1 LEU 28 H 0.02 0.29 -0.22 -0.55 8.37 7.91 1spvA1 LEU 28 HA 0.01 -0.03 0.10 -0.75 4.35 3.68 1spvA1 LEU 28 HB2 -0.04 0.32 0.14 -0.04 1.64 2.03 1spvA1 LEU 28 HB3 -0.12 -0.08 0.08 -0.04 1.64 1.48 1spvA1 LEU 28 HG 0.01 0.05 -0.40 -0.04 1.64 1.26 1spvA1 LEU 28 HD13 -0.03 0.02 -0.12 -0.04 0.93 0.75 1spvA1 LEU 28 HD23 -0.02 -0.01 -0.15 -0.04 0.89 0.67 1spvA1 GLY 30 HA2 -0.26 -0.11 0.12 -0.51 4.01 3.25 1spvA1 GLY 30 HA3 -0.74 0.03 0.21 -0.51 4.01 3.00 1spvA1 GLY 31 H -0.09 0.08 -0.12 -0.55 8.43 7.75 1spvA1 GLY 31 HA2 -0.06 0.18 0.51 -0.51 4.01 4.14 1spvA1 GLY 31 HA3 -0.04 -0.05 0.37 -0.51 4.01 3.77 1spvA1 GLY 32 H -0.03 0.12 0.13 -0.55 8.43 8.10 1spvA1 GLY 32 HA2 -0.03 0.26 0.82 -0.51 4.01 4.54 1spvA1 GLY 32 HA3 -0.03 0.05 0.38 -0.51 4.01 3.91 1spvA1 GLY 33 H -0.04 0.19 0.18 -0.55 8.43 8.22 1spvA1 GLY 33 HA2 -0.08 0.11 0.38 -0.51 4.01 3.91 1spvA1 GLY 33 HA3 -0.06 0.03 0.53 -0.51 4.01 3.99 1spvA1 VAL 34 H -0.07 0.13 0.24 -0.55 8.24 7.99 1spvA1 VAL 34 HA -0.09 0.08 0.43 -0.75 4.13 3.79 1spvA1 VAL 34 HB -0.04 0.03 0.16 -0.04 2.12 2.22 1spvA1 VAL 34 HG13 -0.05 0.03 0.02 -0.04 0.97 0.93 1spvA1 VAL 34 HG23 -0.07 -0.00 0.14 -0.04 0.95 0.98 1spvA1 ASP 35 H -0.03 0.17 -0.13 -0.55 8.40 7.86 1spvA1 ASP 35 HA 0.05 0.07 0.32 -0.75 4.63 4.32 1spvA1 ASP 35 HB2 0.00 0.27 0.12 -0.04 2.71 3.06 1spvA1 ASP 35 HB3 -0.01 0.10 0.01 -0.04 2.70 2.76 1spvA1 GLY 36 H -0.02 0.21 -0.67 -0.55 8.43 7.42 1spvA1 GLY 36 HA2 0.01 0.07 0.41 -0.51 4.01 3.99 1spvA1 GLY 36 HA3 -0.02 0.07 0.29 -0.51 4.01 3.85 1spvA1 ALA 37 H -0.03 0.32 -0.21 -0.55 8.40 7.94 1spvA1 ALA 37 HA -0.03 0.04 0.39 -0.75 4.34 3.99 1spvA1 ALA 37 HB3 -0.07 -0.00 0.08 -0.04 1.41 1.38 1spvA1 ILE 38 H -0.00 0.56 -0.21 -0.55 8.25 8.05 1spvA1 ILE 38 HA -0.06 0.03 0.44 -0.75 4.18 3.84 1spvA1 ILE 38 HB -0.01 0.08 0.12 -0.04 1.89 2.04 1spvA1 ILE 38 HG12 -0.08 -0.01 -0.07 -0.04 1.49 1.29 1spvA1 ILE 38 HG13 -0.05 0.07 0.02 -0.04 1.21 1.21 1spvA1 ILE 38 HG23 -0.16 0.01 -0.18 -0.04 0.93 0.55 1spvA1 ILE 38 HD13 -0.08 -0.02 -0.14 -0.04 0.88 0.60 1spvA1 HIS 39 H 0.16 0.49 -0.09 -0.55 8.41 8.43 1spvA1 HIS 39 HA 0.00 0.03 0.40 -0.75 4.63 4.31 1spvA1 HIS 39 HB2 -0.01 0.07 0.17 -0.04 3.26 3.46 1spvA1 HIS 39 HB3 -0.00 -0.02 -0.04 -0.04 3.20 3.09 1spvA1 HIS 39 HD2 0.01 -0.10 0.02 -0.04 6.97 6.85 1spvA1 HIS 39 HE1 0.09 -0.03 -0.14 -0.04 7.75 7.63 1spvA1 ARG 40 H 0.06 0.45 -0.19 -0.55 8.46 8.23 1spvA1 ARG 40 HA 0.03 0.02 0.41 -0.75 4.34 4.04 1spvA1 ARG 40 HB2 0.00 0.06 0.14 -0.04 1.90 2.06 1spvA1 ARG 40 HB3 -0.00 -0.01 -0.04 -0.04 1.80 1.70 1spvA1 ARG 40 HG2 0.01 -0.02 0.01 -0.04 1.67 1.63 1spvA1 ARG 40 HG3 0.02 0.06 0.03 -0.04 1.67 1.74 1spvA1 ARG 40 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.10 1spvA1 ARG 40 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 1spvA1 ALA 41 H -0.02 0.43 -0.12 -0.55 8.40 8.15 1spvA1 ALA 41 HA -0.02 0.03 0.41 -0.75 4.34 4.00 1spvA1 ALA 41 HB3 -0.04 0.01 0.09 -0.04 1.41 1.43 1spvA1 ALA 42 H -0.05 0.55 -0.12 -0.55 8.40 8.24 1spvA1 ALA 42 HA -0.05 -0.04 0.51 -0.75 4.34 4.00 1spvA1 ALA 42 HB3 -0.09 -0.01 0.04 -0.04 1.41 1.30 1spvA1 GLY 43 H -0.01 0.40 -0.33 -0.55 8.43 7.94 1spvA1 GLY 43 HA2 0.00 0.12 0.34 -0.51 4.01 3.96 1spvA1 GLY 43 HA3 -0.01 0.09 0.78 -0.51 4.01 4.36 1spvA1 PRO 44 HA 0.04 0.07 0.49 -0.51 4.44 4.53 1spvA1 PRO 44 HB2 0.01 0.03 0.04 -0.04 2.28 2.31 1spvA1 PRO 44 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 1spvA1 PRO 44 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 1spvA1 PRO 44 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 1spvA1 PRO 44 HD2 0.00 0.16 0.28 -0.04 3.68 4.08 1spvA1 PRO 44 HD3 0.01 0.16 0.20 -0.04 3.65 3.97 1spvA1 ALA 45 H -0.00 0.20 -0.29 -0.55 8.40 7.77 1spvA1 ALA 45 HA 0.00 0.07 0.39 -0.75 4.34 4.04 1spvA1 ALA 45 HB3 -0.01 0.03 0.04 -0.04 1.41 1.44 1spvA1 LEU 46 H -0.01 0.34 -0.44 -0.55 8.37 7.72 1spvA1 LEU 46 HA -0.02 0.08 0.29 -0.75 4.35 3.95 1spvA1 LEU 46 HB2 -0.09 0.17 0.01 -0.04 1.64 1.68 1spvA1 LEU 46 HB3 -0.21 0.00 -0.03 -0.04 1.64 1.36 1spvA1 LEU 46 HG -0.11 0.03 -0.14 -0.04 1.64 1.38 1spvA1 LEU 46 HD13 -0.47 0.01 -0.15 -0.04 0.93 0.28 1spvA1 LEU 46 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.85 1spvA1 LEU 47 H 0.09 0.21 -0.10 -0.55 8.37 8.01 1spvA1 LEU 47 HA 0.14 0.13 0.38 -0.75 4.35 4.25 1spvA1 LEU 47 HB2 0.17 0.00 0.10 -0.04 1.64 1.87 1spvA1 LEU 47 HB3 0.07 0.08 0.11 -0.04 1.64 1.86 1spvA1 LEU 47 HG 0.02 -0.02 -0.22 -0.04 1.64 1.38 1spvA1 LEU 47 HD13 0.00 0.01 -0.05 -0.04 0.93 0.85 1spvA1 LEU 47 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1spvA1 ASP 48 H 0.02 0.41 -0.28 -0.55 8.40 8.01 1spvA1 ASP 48 HA 0.01 0.01 0.39 -0.75 4.63 4.28 1spvA1 ASP 48 HB2 0.01 0.07 0.11 -0.04 2.71 2.85 1spvA1 ASP 48 HB3 0.01 0.12 0.08 -0.04 2.70 2.86 1spvA1 ALA 49 H 0.01 0.47 -0.25 -0.55 8.40 8.08 1spvA1 ALA 49 HA 0.00 0.02 0.56 -0.75 4.34 4.17 1spvA1 ALA 49 HB3 0.01 0.03 0.17 -0.04 1.41 1.58 1spvA1 CYS 50 H -0.02 0.50 -0.06 -0.55 8.50 8.38 1spvA1 CYS 50 HA -0.10 0.00 0.48 -0.75 4.58 4.21 1spvA1 CYS 50 HB2 -0.00 0.07 0.19 -0.04 2.97 3.18 1spvA1 CYS 50 HB3 -0.08 0.02 0.10 -0.04 2.97 2.97 1spvA1 LEU 51 H -0.01 0.48 -0.23 -0.55 8.37 8.07 1spvA1 LEU 51 HA -0.01 0.04 0.46 -0.75 4.35 4.08 1spvA1 LEU 51 HB2 -0.00 0.16 0.16 -0.04 1.64 1.92 1spvA1 LEU 51 HB3 -0.00 -0.06 0.00 -0.04 1.64 1.54 1spvA1 LEU 51 HG 0.00 0.21 -0.00 -0.04 1.64 1.81 1spvA1 LEU 51 HD13 0.00 -0.04 -0.05 -0.04 0.93 0.80 1spvA1 LEU 51 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 1spvA1 LYS 52 H -0.01 0.37 -0.22 -0.55 8.42 8.00 1spvA1 LYS 52 HA -0.00 0.00 0.42 -0.75 4.32 3.99 1spvA1 LYS 52 HB2 0.00 0.02 0.17 -0.04 1.87 2.02 1spvA1 LYS 52 HB3 -0.00 0.17 0.20 -0.04 1.79 2.12 1spvA1 LYS 52 HG2 0.00 0.00 -0.12 -0.04 1.46 1.31 1spvA1 LYS 52 HG3 0.00 -0.04 0.06 -0.04 1.46 1.43 1spvA1 LYS 52 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 1spvA1 LYS 52 HD3 0.01 0.03 0.02 -0.04 1.68 1.69 1spvA1 LYS 52 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1spvA1 LYS 52 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1spvA1 VAL 53 H -0.01 0.45 -0.15 -0.55 8.24 7.98 1spvA1 VAL 53 HA 0.01 0.01 0.43 -0.75 4.13 3.82 1spvA1 VAL 53 HB -0.04 0.11 0.16 -0.04 2.12 2.32 1spvA1 VAL 53 HG13 0.01 0.00 -0.17 -0.04 0.97 0.78 1spvA1 VAL 53 HG23 -0.01 0.03 0.01 -0.04 0.95 0.94 1spvA1 ARG 54 H -0.01 0.63 -0.09 -0.55 8.46 8.43 1spvA1 ARG 54 HA 0.00 0.28 0.35 -0.75 4.34 4.22 1spvA1 ARG 54 HB2 -0.01 0.09 0.19 -0.04 1.90 2.13 1spvA1 ARG 54 HB3 -0.00 -0.11 -0.07 -0.04 1.80 1.58 1spvA1 ARG 54 HG2 -0.00 0.12 -0.11 -0.04 1.67 1.64 1spvA1 ARG 54 HG3 -0.01 0.10 0.06 -0.04 1.67 1.77 1spvA1 ARG 54 HD2 -0.00 -0.15 -0.09 -0.04 3.22 2.94 1spvA1 ARG 54 HD3 -0.00 0.19 0.09 -0.04 3.22 3.45 1spvA1 GLN 55 H -0.00 0.48 -0.31 -0.55 8.47 8.09 1spvA1 GLN 55 HA 0.00 -0.04 0.43 -0.75 4.36 4.00 1spvA1 GLN 55 HB2 0.00 0.04 0.14 -0.04 2.15 2.29 1spvA1 GLN 55 HB3 0.00 0.20 0.15 -0.04 2.02 2.33 1spvA1 GLN 55 HG2 0.00 -0.05 0.01 -0.04 2.40 2.32 1spvA1 GLN 55 HG3 0.00 0.00 -0.02 -0.04 2.39 2.34 1spvA1 GLN 55 HE21 0.00 -0.05 0.02 -0.04 6.97 6.90 1spvA1 GLN 55 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 1spvA1 GLN 56 H 0.01 0.40 -0.27 -0.55 8.47 8.06 1spvA1 GLN 56 HA 0.01 0.10 0.83 -0.75 4.36 4.54 1spvA1 GLN 56 HB2 0.01 0.02 0.11 -0.04 2.15 2.25 1spvA1 GLN 56 HB3 0.02 0.05 0.09 -0.04 2.02 2.13 1spvA1 GLN 56 HG2 0.01 -0.01 0.14 -0.04 2.40 2.51 1spvA1 GLN 56 HG3 0.01 -0.06 0.05 -0.04 2.39 2.35 1spvA1 GLN 56 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 1spvA1 GLN 56 HE22 0.02 -0.00 0.00 -0.04 7.69 7.67 1spvA1 GLN 57 H 0.01 0.54 0.11 -0.55 8.47 8.59 1spvA1 GLN 57 HA 0.01 0.13 0.93 -0.75 4.36 4.68 1spvA1 GLN 57 HB2 0.03 -0.07 0.11 -0.04 2.15 2.18 1spvA1 GLN 57 HB3 0.04 -0.07 -0.14 -0.04 2.02 1.81 1spvA1 GLN 57 HG2 0.05 -0.11 -0.08 -0.04 2.40 2.22 1spvA1 GLN 57 HG3 0.03 0.24 -0.28 -0.04 2.39 2.34 1spvA1 GLN 57 HE21 0.13 -0.18 -0.35 -0.04 6.97 6.53 1spvA1 GLN 57 HE22 0.05 0.40 -0.46 -0.04 7.69 7.64 1spvA1 GLY 58 H 0.01 0.60 0.17 -0.55 8.43 8.66 1spvA1 GLY 58 HA2 0.00 0.02 0.39 -0.51 4.01 3.92 1spvA1 GLY 58 HA3 -0.00 -0.04 0.47 -0.51 4.01 3.93 1spvA1 ASP 59 H 0.00 -0.03 0.14 -0.55 8.40 7.96 1spvA1 ASP 59 HA 0.01 0.18 0.42 -0.75 4.63 4.49 1spvA1 ASP 59 HB2 0.01 -0.07 -0.02 -0.04 2.71 2.59 1spvA1 ASP 59 HB3 0.02 -0.04 -0.06 -0.04 2.70 2.57 1spvA1 CYS 60 H 0.04 0.54 0.22 -0.55 8.50 8.75 1spvA1 CYS 60 HA 0.12 0.23 0.65 -0.75 4.58 4.82 1spvA1 CYS 60 HB2 0.09 0.05 -0.11 -0.04 2.97 2.96 1spvA1 CYS 60 HB3 0.08 -0.13 -0.03 -0.04 2.97 2.85 1spvA1 PRO 61 HA 0.03 -0.02 0.45 -0.51 4.44 4.38 1spvA1 PRO 61 HB2 -0.01 0.07 -0.01 -0.04 2.28 2.29 1spvA1 PRO 61 HB3 -0.03 0.01 0.05 -0.04 2.02 2.01 1spvA1 PRO 61 HG2 -0.09 -0.04 -0.01 -0.04 2.03 1.86 1spvA1 PRO 61 HG3 -0.21 0.06 0.03 -0.04 2.03 1.87 1spvA1 PRO 61 HD2 -0.11 0.10 0.20 -0.04 3.68 3.83 1spvA1 PRO 61 HD3 -0.08 0.31 0.08 -0.04 3.65 3.92 1spvA1 THR 62 H 0.04 0.04 0.13 -0.55 8.28 7.94 1spvA1 THR 62 HA 0.09 0.11 0.36 -0.75 4.39 4.19 1spvA1 THR 62 HB 0.04 -0.03 0.06 -0.04 4.32 4.35 1spvA1 THR 62 HG23 0.07 0.02 -0.30 -0.04 1.22 0.96 1spvA1 GLY 63 H 0.09 0.86 0.34 -0.55 8.43 9.17 1spvA1 GLY 63 HA2 0.07 -0.01 0.35 -0.51 4.01 3.91 1spvA1 GLY 63 HA3 0.08 0.04 0.54 -0.51 4.01 4.16 1spvA1 HIS 64 H 0.17 0.49 -0.45 -0.55 8.41 8.08 1spvA1 HIS 64 HA 0.03 0.07 0.49 -0.75 4.63 4.47 1spvA1 HIS 64 HB2 0.03 -0.03 -0.05 -0.04 3.26 3.17 1spvA1 HIS 64 HB3 0.03 0.05 -0.07 -0.04 3.20 3.17 1spvA1 HIS 64 HD2 0.03 -0.03 -0.14 -0.04 6.97 6.77 1spvA1 HIS 64 HE1 0.02 -0.03 0.03 -0.04 7.75 7.72 1spvA1 ALA 65 H -0.65 0.24 0.16 -0.55 8.40 7.60 1spvA1 ALA 65 HA -0.07 0.33 0.90 -0.75 4.34 4.74 1spvA1 ALA 65 HB3 -0.08 0.00 -0.23 -0.04 1.41 1.06 1spvA1 VAL 66 H -0.01 0.60 0.30 -0.55 8.24 8.59 1spvA1 VAL 66 HA -0.06 0.15 0.78 -0.75 4.13 4.25 1spvA1 VAL 66 HB 0.02 0.04 0.03 -0.04 2.12 2.17 1spvA1 VAL 66 HG13 0.03 0.00 -0.23 -0.04 0.97 0.73 1spvA1 VAL 66 HG23 0.05 0.00 -0.06 -0.04 0.95 0.90 1spvA1 ILE 67 H 0.02 0.20 0.17 -0.55 8.25 8.09 1spvA1 ILE 67 HA 0.04 0.26 1.18 -0.75 4.18 4.91 1spvA1 ILE 67 HB 0.02 -0.05 -0.08 -0.04 1.89 1.73 1spvA1 ILE 67 HG12 0.06 0.04 -0.16 -0.04 1.49 1.39 1spvA1 ILE 67 HG13 -0.01 0.04 -0.11 -0.04 1.21 1.09 1spvA1 ILE 67 HG23 0.04 0.00 -0.01 -0.04 0.93 0.93 1spvA1 ILE 67 HD13 0.14 -0.01 -0.19 -0.04 0.88 0.79 1spvA1 THR 68 H 0.04 0.65 0.39 -0.55 8.28 8.82 1spvA1 THR 68 HA 0.04 0.15 0.77 -0.75 4.39 4.60 1spvA1 THR 68 HB 0.05 -0.14 0.18 -0.04 4.32 4.37 1spvA1 THR 68 HG23 0.05 0.01 -0.28 -0.04 1.22 0.95 1spvA1 LEU 69 H 0.02 0.07 0.18 -0.55 8.37 8.10 1spvA1 LEU 69 HA -0.01 0.24 0.56 -0.75 4.35 4.40 1spvA1 LEU 69 HB2 -0.01 -0.09 0.17 -0.04 1.64 1.67 1spvA1 LEU 69 HB3 0.01 0.07 0.17 -0.04 1.64 1.85 1spvA1 LEU 69 HG 0.01 -0.02 0.14 -0.04 1.64 1.73 1spvA1 LEU 69 HD13 -0.01 0.00 -0.32 -0.04 0.93 0.57 1spvA1 LEU 69 HD23 0.00 0.02 0.03 -0.04 0.89 0.90 1spvA1 ALA 70 H -0.04 0.26 0.07 -0.55 8.40 8.14 1spvA1 ALA 70 HA -0.08 0.17 0.77 -0.75 4.34 4.44 1spvA1 ALA 70 HB3 -0.10 0.04 -0.27 -0.04 1.41 1.04 1spvA1 GLY 71 H -0.03 -0.01 -0.04 -0.55 8.43 7.80 1spvA1 GLY 71 HA2 -0.02 -0.04 0.34 -0.51 4.01 3.78 1spvA1 GLY 71 HA3 -0.04 0.10 0.46 -0.51 4.01 4.02 1spvA1 ASP 72 H -0.03 0.67 0.47 -0.55 8.40 8.95 1spvA1 ASP 72 HA -0.03 0.07 0.59 -0.75 4.63 4.50 1spvA1 ASP 72 HB2 -0.03 0.33 0.16 -0.04 2.71 3.13 1spvA1 ASP 72 HB3 -0.02 -0.08 0.19 -0.04 2.70 2.74 1spvA1 LEU 73 H -0.06 0.35 -0.26 -0.55 8.37 7.86 1spvA1 LEU 73 HA -0.06 0.09 0.38 -0.75 4.35 4.01 1spvA1 LEU 73 HB2 -0.09 0.09 0.03 -0.04 1.64 1.63 1spvA1 LEU 73 HB3 -0.09 -0.01 -0.05 -0.04 1.64 1.45 1spvA1 LEU 73 HG -0.08 -0.06 -0.03 -0.04 1.64 1.43 1spvA1 LEU 73 HD13 -0.12 -0.01 -0.01 -0.04 0.93 0.74 1spvA1 LEU 73 HD23 -0.07 -0.00 0.02 -0.04 0.89 0.79 1spvA1 PRO 74 HA -0.06 0.12 0.47 -0.51 4.44 4.46 1spvA1 PRO 74 HB2 -0.07 -0.08 0.05 -0.04 2.28 2.14 1spvA1 PRO 74 HB3 -0.05 0.01 0.03 -0.04 2.02 1.97 1spvA1 PRO 74 HG2 -0.09 0.11 -0.36 -0.04 2.03 1.66 1spvA1 PRO 74 HG3 -0.07 -0.04 -0.25 -0.04 2.03 1.63 1spvA1 PRO 74 HD2 -0.07 0.04 0.12 -0.04 3.68 3.73 1spvA1 PRO 74 HD3 -0.06 0.14 0.16 -0.04 3.65 3.85 1spvA1 ALA 75 H -0.08 0.53 -0.69 -0.55 8.40 7.61 1spvA1 ALA 75 HA -0.11 0.35 0.76 -0.75 4.34 4.58 1spvA1 ALA 75 HB3 -0.15 -0.02 -0.18 -0.04 1.41 1.01 1spvA1 LYS 76 H -0.20 0.51 0.40 -0.55 8.42 8.58 1spvA1 LYS 76 HA -0.06 0.10 0.73 -0.75 4.32 4.33 1spvA1 LYS 76 HB2 -0.30 0.09 0.19 -0.04 1.87 1.80 1spvA1 LYS 76 HB3 0.04 -0.04 0.14 -0.04 1.79 1.90 1spvA1 LYS 76 HG2 -0.01 0.00 -0.01 -0.04 1.46 1.41 1spvA1 LYS 76 HG3 -0.06 -0.00 0.06 -0.04 1.46 1.41 1spvA1 LYS 76 HD2 0.16 -0.03 0.07 -0.04 1.69 1.85 1spvA1 LYS 76 HD3 0.15 0.01 0.04 -0.04 1.68 1.84 1spvA1 LYS 76 HE2 0.03 0.00 -0.02 -0.04 2.99 2.97 1spvA1 LYS 76 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1spvA1 ALA 77 H -0.27 0.37 0.22 -0.55 8.40 8.18 1spvA1 ALA 77 HA -0.11 -0.02 0.43 -0.75 4.34 3.89 1spvA1 ALA 77 HB3 -0.17 0.05 -0.07 -0.04 1.41 1.17 1spvA1 VAL 78 H -0.11 0.68 0.11 -0.55 8.24 8.37 1spvA1 VAL 78 HA -0.24 0.22 1.03 -0.75 4.13 4.39 1spvA1 VAL 78 HB -0.19 0.10 0.04 -0.04 2.12 2.03 1spvA1 VAL 78 HG13 -0.63 -0.01 -0.23 -0.04 0.97 0.05 1spvA1 VAL 78 HG23 -0.18 -0.03 -0.14 -0.04 0.95 0.55 1spvA1 VAL 79 H -0.26 0.51 0.23 -0.55 8.24 8.17 1spvA1 VAL 79 HA -0.08 0.28 1.04 -0.75 4.13 4.61 1spvA1 VAL 79 HB -0.20 -0.07 0.04 -0.04 2.12 1.85 1spvA1 VAL 79 HG13 -0.08 -0.01 -0.25 -0.04 0.97 0.58 1spvA1 VAL 79 HG23 -0.08 0.01 -0.20 -0.04 0.95 0.64 1spvA1 HIS 80 H 0.11 0.78 0.34 -0.55 8.41 9.10 1spvA1 HIS 80 HA -0.03 0.08 0.91 -0.75 4.63 4.84 1spvA1 HIS 80 HB2 -0.00 0.02 0.12 -0.04 3.26 3.36 1spvA1 HIS 80 HB3 0.01 -0.04 -0.02 -0.04 3.20 3.11 1spvA1 HIS 80 HD2 -0.03 0.14 -0.06 -0.04 6.97 6.98 1spvA1 HIS 80 HE1 -0.16 -0.04 -0.12 -0.04 7.75 7.39 1spvA1 THR 81 H 0.03 0.60 0.41 -0.55 8.28 8.76 1spvA1 THR 81 HA 0.04 0.41 0.94 -0.75 4.39 5.03 1spvA1 THR 81 HB -0.01 -0.01 -0.21 -0.04 4.32 4.04 1spvA1 THR 81 HG23 -0.03 -0.03 -0.19 -0.04 1.22 0.94 1spvA1 VAL 82 H 0.08 0.47 0.09 -0.55 8.24 8.32 1spvA1 VAL 82 HA 0.12 0.20 1.06 -0.75 4.13 4.75 1spvA1 VAL 82 HB 0.11 0.05 -0.09 -0.04 2.12 2.15 1spvA1 VAL 82 HG13 0.18 0.02 -0.10 -0.04 0.97 1.02 1spvA1 VAL 82 HG23 0.10 0.05 -0.53 -0.04 0.95 0.54 1spvA1 GLY 83 H 0.17 0.08 0.11 -0.55 8.43 8.25 1spvA1 GLY 83 HA2 0.11 0.17 0.54 -0.51 4.01 4.31 1spvA1 GLY 83 HA3 0.17 -0.07 0.26 -0.51 4.01 3.86 1spvA1 PRO 84 HA 0.03 0.11 0.55 -0.51 4.44 4.62 1spvA1 PRO 84 HB2 0.18 0.06 -0.04 -0.04 2.28 2.43 1spvA1 PRO 84 HB3 0.13 0.04 0.05 -0.04 2.02 2.20 1spvA1 PRO 84 HG2 0.49 -0.02 -0.03 -0.04 2.03 2.43 1spvA1 PRO 84 HG3 0.32 0.22 0.11 -0.04 2.03 2.64 1spvA1 PRO 84 HD2 0.16 0.04 0.11 -0.04 3.68 3.96 1spvA1 PRO 84 HD3 0.14 0.18 -0.20 -0.04 3.65 3.73 1spvA1 VAL 85 H -0.13 0.15 0.18 -0.55 8.24 7.88 1spvA1 VAL 85 HA -0.22 0.09 0.73 -0.75 4.13 3.97 1spvA1 VAL 85 HB -0.18 -0.04 0.11 -0.04 2.12 1.97 1spvA1 VAL 85 HG13 -0.05 0.04 -0.09 -0.04 0.97 0.83 1spvA1 VAL 85 HG23 -0.75 -0.00 0.03 -0.04 0.95 0.19 1spvA1 TRP 86 H 0.28 0.71 0.18 -0.55 7.97 8.59 1spvA1 TRP 86 HA -0.14 -0.10 0.49 -0.75 4.62 4.11 1spvA1 TRP 86 HB2 -0.17 -0.04 -0.14 -0.04 3.23 2.83 1spvA1 TRP 86 HB3 -0.05 0.19 0.03 -0.04 3.23 3.36 1spvA1 TRP 86 HD1 -0.07 0.10 -0.07 -0.04 7.22 7.14 1spvA1 TRP 86 HE1 -0.09 0.08 -0.01 -0.04 10.20 10.14 1spvA1 TRP 86 HE3 -0.93 0.07 -0.05 -0.04 7.59 6.63 1spvA1 TRP 86 HZ2 -0.10 0.16 -0.14 -0.04 7.44 7.31 1spvA1 TRP 86 HZ3 -0.36 -0.02 -0.06 -0.04 7.13 6.65 1spvA1 TRP 86 HH2 -0.11 0.08 -0.05 -0.04 7.19 7.06 1spvA1 ARG 87 H -0.77 -0.05 0.18 -0.55 8.46 7.27 1spvA1 ARG 87 HA -0.29 0.31 0.87 -0.75 4.34 4.48 1spvA1 ARG 87 HB2 -0.29 -0.10 0.08 -0.04 1.90 1.55 1spvA1 ARG 87 HB3 -0.22 0.03 0.20 -0.04 1.80 1.77 1spvA1 ARG 87 HG2 -0.12 0.10 -0.08 -0.04 1.67 1.53 1spvA1 ARG 87 HG3 -0.14 0.07 -0.33 -0.04 1.67 1.24 1spvA1 ARG 87 HD2 -0.11 -0.02 -0.00 -0.04 3.22 3.05 1spvA1 ARG 87 HD3 -0.11 -0.00 0.02 -0.04 3.22 3.09 1spvA1 GLY 88 H -2.37 0.11 -0.00 -0.55 8.43 5.62 1spvA1 GLY 88 HA2 -0.43 0.10 0.34 -0.51 4.01 3.51 1spvA1 GLY 88 HA3 -0.42 0.30 0.95 -0.51 4.01 4.32 1spvA1 GLY 89 H -1.20 0.01 -0.06 -0.55 8.43 6.63 1spvA1 GLY 89 HA2 -0.62 -0.07 0.34 -0.51 4.01 3.16 1spvA1 GLY 89 HA3 -0.24 0.33 0.79 -0.51 4.01 4.37 1spvA1 GLU 90 H -0.30 0.19 -0.25 -0.55 8.60 7.69 1spvA1 GLU 90 HA -0.08 0.22 0.78 -0.75 4.29 4.45 1spvA1 GLU 90 HB2 -0.12 0.05 0.04 -0.04 2.09 2.01 1spvA1 GLU 90 HB3 -0.07 0.05 0.18 -0.04 1.99 2.11 1spvA1 GLU 90 HG2 -0.12 -0.02 -0.17 -0.04 2.34 1.99 1spvA1 GLU 90 HG3 -0.07 0.06 -0.02 -0.04 2.34 2.27 1spvA1 GLN 91 H -0.20 -0.10 -0.44 -0.55 8.47 7.18 1spvA1 GLN 91 HA -0.07 0.33 0.86 -0.75 4.36 4.73 1spvA1 GLN 91 HB2 -0.15 -0.08 0.11 -0.04 2.15 1.99 1spvA1 GLN 91 HB3 -0.09 0.11 0.14 -0.04 2.02 2.14 1spvA1 GLN 91 HG2 -0.12 0.20 -0.49 -0.04 2.40 1.95 1spvA1 GLN 91 HG3 -0.22 -0.19 -0.22 -0.04 2.39 1.71 1spvA1 GLN 91 HE21 -0.11 0.03 0.01 -0.04 6.97 6.87 1spvA1 GLN 91 HE22 -0.14 0.02 -0.02 -0.04 7.69 7.50 1spvA1 ASN 92 H -0.03 0.24 -0.21 -0.55 8.53 7.98 1spvA1 ASN 92 HA 0.03 0.04 0.29 -0.75 4.76 4.37 1spvA1 ASN 92 HB2 0.00 0.05 -0.24 -0.04 2.88 2.66 1spvA1 ASN 92 HB3 0.02 0.18 0.01 -0.04 2.79 2.96 1spvA1 ASN 92 HD21 0.04 0.05 -0.02 -0.04 7.03 7.05 1spvA1 ASN 92 HD22 0.03 0.08 -0.03 -0.04 7.74 7.78 1spvA1 GLU 93 H -0.01 -0.05 -0.54 -0.55 8.60 7.45 1spvA1 GLU 93 HA 0.16 0.15 0.30 -0.75 4.29 4.15 1spvA1 GLU 93 HB2 0.16 -0.07 0.02 -0.04 2.09 2.16 1spvA1 GLU 93 HB3 0.49 0.08 -0.07 -0.04 1.99 2.45 1spvA1 GLU 93 HG2 -0.03 0.12 0.01 -0.04 2.34 2.41 1spvA1 GLU 93 HG3 -0.02 0.20 -0.01 -0.04 2.34 2.47 1spvA1 ASP 94 H 0.22 0.09 -0.25 -0.55 8.40 7.90 1spvA1 ASP 94 HA 0.34 0.09 0.38 -0.75 4.63 4.69 1spvA1 ASP 94 HB2 0.16 0.08 0.02 -0.04 2.71 2.93 1spvA1 ASP 94 HB3 0.27 0.00 0.08 -0.04 2.70 3.00 1spvA1 GLN 95 H 0.11 0.11 -0.17 -0.55 8.47 7.97 1spvA1 GLN 95 HA 0.08 0.09 0.45 -0.75 4.36 4.22 1spvA1 GLN 95 HB2 0.07 0.01 0.13 -0.04 2.15 2.32 1spvA1 GLN 95 HB3 0.06 0.07 -0.04 -0.04 2.02 2.07 1spvA1 GLN 95 HG2 0.06 0.04 0.03 -0.04 2.40 2.49 1spvA1 GLN 95 HG3 0.06 -0.07 0.01 -0.04 2.39 2.35 1spvA1 GLN 95 HE21 0.03 0.03 -0.00 -0.04 6.97 6.99 1spvA1 GLN 95 HE22 0.04 -0.02 -0.00 -0.04 7.69 7.66 1spvA1 LEU 96 H 0.11 0.46 -0.15 -0.55 8.37 8.24 1spvA1 LEU 96 HA 0.08 0.11 0.42 -0.75 4.35 4.20 1spvA1 LEU 96 HB2 0.13 -0.00 0.11 -0.04 1.64 1.83 1spvA1 LEU 96 HB3 0.09 -0.02 -0.07 -0.04 1.64 1.60 1spvA1 LEU 96 HG 0.07 0.12 -0.01 -0.04 1.64 1.77 1spvA1 LEU 96 HD13 0.04 -0.03 -0.10 -0.04 0.93 0.80 1spvA1 LEU 96 HD23 0.05 0.02 -0.10 -0.04 0.89 0.82 1spvA1 LEU 97 H 0.15 0.57 -0.12 -0.55 8.37 8.43 1spvA1 LEU 97 HA 0.07 -0.02 0.45 -0.75 4.35 4.10 1spvA1 LEU 97 HB2 -0.01 0.00 0.11 -0.04 1.64 1.71 1spvA1 LEU 97 HB3 0.01 0.11 0.13 -0.04 1.64 1.85 1spvA1 LEU 97 HG 0.17 0.00 -0.18 -0.04 1.64 1.59 1spvA1 LEU 97 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.87 1spvA1 LEU 97 HD23 -0.56 -0.00 -0.01 -0.04 0.89 0.27 1spvA1 GLN 98 H 0.10 0.44 -0.17 -0.55 8.47 8.29 1spvA1 GLN 98 HA 0.13 -0.00 0.36 -0.75 4.36 4.09 1spvA1 GLN 98 HB2 0.08 0.14 0.19 -0.04 2.15 2.52 1spvA1 GLN 98 HB3 0.07 -0.01 0.00 -0.04 2.02 2.05 1spvA1 GLN 98 HG2 0.03 -0.01 0.04 -0.04 2.40 2.42 1spvA1 GLN 98 HG3 0.06 0.14 0.11 -0.04 2.39 2.66 1spvA1 GLN 98 HE21 0.05 -0.03 -0.09 -0.04 6.97 6.86 1spvA1 GLN 98 HE22 0.06 -0.02 -0.12 -0.04 7.69 7.56 1spvA1 ASP 99 H 0.08 0.50 -0.23 -0.55 8.40 8.21 1spvA1 ASP 99 HA 0.07 -0.03 0.40 -0.75 4.63 4.32 1spvA1 ASP 99 HB2 0.07 0.08 0.22 -0.04 2.71 3.04 1spvA1 ASP 99 HB3 0.07 0.12 0.05 -0.04 2.70 2.90 1spvA1 ALA 100 H 0.05 0.41 -0.19 -0.55 8.40 8.12 1spvA1 ALA 100 HA 0.01 0.16 0.27 -0.75 4.34 4.02 1spvA1 ALA 100 HB3 -0.07 0.00 -0.02 -0.04 1.41 1.28 1spvA1 TYR 101 H 0.07 0.43 -0.18 -0.55 8.29 8.05 1spvA1 TYR 101 HA 0.01 0.00 0.42 -0.75 4.56 4.23 1spvA1 TYR 101 HB2 -0.09 0.11 0.15 -0.04 3.06 3.20 1spvA1 TYR 101 HB3 -0.22 0.00 -0.05 -0.04 2.98 2.67 1spvA1 TYR 101 HD2 -0.74 0.09 -0.07 -0.04 7.15 6.39 1spvA1 TYR 101 HE2 -0.19 -0.00 -0.03 -0.04 6.85 6.58 1spvA1 LEU 102 H 0.10 0.75 0.03 -0.55 8.37 8.70 1spvA1 LEU 102 HA -0.09 0.02 0.36 -0.75 4.35 3.89 1spvA1 LEU 102 HB2 0.07 0.05 0.12 -0.04 1.64 1.84 1spvA1 LEU 102 HB3 0.09 -0.02 -0.04 -0.04 1.64 1.62 1spvA1 LEU 102 HG 0.09 0.04 0.04 -0.04 1.64 1.76 1spvA1 LEU 102 HD13 0.10 -0.02 -0.08 -0.04 0.93 0.89 1spvA1 LEU 102 HD23 0.18 0.00 -0.03 -0.04 0.89 1.00 1spvA1 ASN 103 H 0.03 0.91 -0.07 -0.55 8.53 8.86 1spvA1 ASN 103 HA 0.01 -0.01 0.43 -0.75 4.76 4.43 1spvA1 ASN 103 HB2 0.01 0.28 0.11 -0.04 2.88 3.24 1spvA1 ASN 103 HB3 -0.03 -0.12 0.00 -0.04 2.79 2.60 1spvA1 ASN 103 HD21 0.08 -0.14 -0.01 -0.04 7.03 6.92 1spvA1 ASN 103 HD22 0.07 0.60 0.06 -0.04 7.74 8.43 1spvA1 SER 104 H 0.03 0.42 -0.44 -0.55 8.46 7.92 1spvA1 SER 104 HA -0.03 -0.02 0.35 -0.75 4.49 4.04 1spvA1 SER 104 HB2 0.04 -0.03 0.00 -0.04 3.95 3.92 1spvA1 SER 104 HB3 0.23 0.23 0.19 -0.04 3.93 4.53 1spvA1 LEU 105 H -0.04 0.60 -0.09 -0.55 8.37 8.29 1spvA1 LEU 105 HA -0.13 -0.02 0.33 -0.75 4.35 3.78 1spvA1 LEU 105 HB2 -0.89 0.10 0.14 -0.04 1.64 0.95 1spvA1 LEU 105 HB3 -1.61 0.03 -0.02 -0.04 1.64 -0.00 1spvA1 LEU 105 HG 0.07 0.11 0.01 -0.04 1.64 1.79 1spvA1 LEU 105 HD13 -0.38 -0.03 -0.13 -0.04 0.93 0.35 1spvA1 LEU 105 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.81 1spvA1 ARG 106 H -0.14 0.66 -0.16 -0.55 8.46 8.27 1spvA1 ARG 106 HA 0.09 0.02 0.35 -0.75 4.34 4.04 1spvA1 ARG 106 HB2 0.01 0.12 0.12 -0.04 1.90 2.12 1spvA1 ARG 106 HB3 0.05 -0.05 -0.03 -0.04 1.80 1.72 1spvA1 ARG 106 HG2 0.13 -0.04 0.01 -0.04 1.67 1.73 1spvA1 ARG 106 HG3 0.16 0.04 0.03 -0.04 1.67 1.86 1spvA1 ARG 106 HD2 0.06 0.02 -0.19 -0.04 3.22 3.06 1spvA1 ARG 106 HD3 0.07 -0.03 -0.04 -0.04 3.22 3.18 1spvA1 LEU 107 H -0.02 0.46 -0.35 -0.55 8.37 7.92 1spvA1 LEU 107 HA 0.01 0.02 0.39 -0.75 4.35 4.02 1spvA1 LEU 107 HB2 -0.02 0.12 0.03 -0.04 1.64 1.74 1spvA1 LEU 107 HB3 0.01 -0.07 -0.10 -0.04 1.64 1.44 1spvA1 LEU 107 HG -0.03 0.20 -0.01 -0.04 1.64 1.76 1spvA1 LEU 107 HD13 -0.06 0.02 -0.35 -0.04 0.93 0.51 1spvA1 LEU 107 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1spvA1 VAL 108 H -0.00 0.48 -0.27 -0.55 8.24 7.89 1spvA1 VAL 108 HA 0.18 -0.03 0.29 -0.75 4.13 3.82 1spvA1 VAL 108 HB 0.00 0.22 0.12 -0.04 2.12 2.42 1spvA1 VAL 108 HG13 0.09 -0.02 -0.29 -0.04 0.97 0.71 1spvA1 VAL 108 HG23 -0.08 0.04 -0.10 -0.04 0.95 0.78 1spvA1 ALA 109 H 0.06 0.65 -0.13 -0.55 8.40 8.43 1spvA1 ALA 109 HA 0.08 0.02 0.28 -0.75 4.34 3.96 1spvA1 ALA 109 HB3 0.12 0.05 0.02 -0.04 1.41 1.56 1spvA1 ALA 110 H 0.04 0.74 -0.10 -0.55 8.40 8.54 1spvA1 ALA 110 HA 0.01 -0.02 0.38 -0.75 4.34 3.96 1spvA1 ALA 110 HB3 0.02 -0.01 0.09 -0.04 1.41 1.46 1spvA1 ASN 111 H -0.02 0.38 -0.62 -0.55 8.53 7.73 1spvA1 ASN 111 HA -0.14 0.14 0.84 -0.75 4.76 4.85 1spvA1 ASN 111 HB2 -0.00 0.12 0.06 -0.04 2.88 3.02 1spvA1 ASN 111 HB3 -0.33 -0.08 0.12 -0.04 2.79 2.45 1spvA1 ASN 111 HD21 0.02 -0.10 -0.06 -0.04 7.03 6.85 1spvA1 ASN 111 HD22 0.05 0.50 0.02 -0.04 7.74 8.27 1spvA1 SER 112 H -0.09 0.51 -0.41 -0.55 8.46 7.92 1spvA1 SER 112 HA -0.06 0.09 0.31 -0.75 4.49 4.07 1spvA1 SER 112 HB2 -0.20 0.11 -0.12 -0.04 3.95 3.70 1spvA1 SER 112 HB3 -0.09 -0.09 0.17 -0.04 3.93 3.88 1spvA1 TYR 113 H -0.03 0.58 -0.14 -0.55 8.29 8.15 1spvA1 TYR 113 HA 0.00 0.11 0.76 -0.75 4.56 4.67 1spvA1 TYR 113 HB2 -0.02 0.06 -0.00 -0.04 3.06 3.06 1spvA1 TYR 113 HB3 -0.02 -0.17 0.03 -0.04 2.98 2.78 1spvA1 TYR 113 HD2 -0.02 -0.05 -0.02 -0.04 7.15 7.02 1spvA1 TYR 113 HE2 -0.02 -0.04 -0.07 -0.04 6.85 6.68 1spvA1 THR 114 H 0.17 0.06 0.23 -0.55 8.28 8.20 1spvA1 THR 114 HA 0.09 0.20 0.94 -0.75 4.39 4.87 1spvA1 THR 114 HB 0.06 -0.01 0.13 -0.04 4.32 4.47 1spvA1 THR 114 HG23 0.06 0.04 -0.01 -0.04 1.22 1.27 1spvA1 SER 115 H 0.07 0.08 0.22 -0.55 8.46 8.28 1spvA1 SER 115 HA 0.09 0.47 1.00 -0.75 4.49 5.30 1spvA1 SER 115 HB2 0.21 0.11 0.07 -0.04 3.95 4.30 1spvA1 SER 115 HB3 0.12 0.07 -0.04 -0.04 3.93 4.04 1spvA1 VAL 116 H 0.08 0.64 0.37 -0.55 8.24 8.79 1spvA1 VAL 116 HA -0.12 0.27 0.90 -0.75 4.13 4.43 1spvA1 VAL 116 HB -0.10 0.01 -0.18 -0.04 2.12 1.80 1spvA1 VAL 116 HG13 0.01 0.01 -0.06 -0.04 0.97 0.89 1spvA1 VAL 116 HG23 -0.50 -0.00 -0.18 -0.04 0.95 0.22 1spvA1 ALA 117 H -0.19 0.59 0.38 -0.55 8.40 8.63 1spvA1 ALA 117 HA 0.07 0.22 1.07 -0.75 4.34 4.95 1spvA1 ALA 117 HB3 -0.07 -0.02 0.05 -0.04 1.41 1.34 1spvA1 PHE 118 H 0.19 0.82 0.46 -0.55 8.34 9.26 1spvA1 PHE 118 HA 0.03 0.19 1.11 -0.75 4.62 5.19 1spvA1 PHE 118 HB2 0.17 -0.00 0.13 -0.04 3.15 3.40 1spvA1 PHE 118 HB3 0.36 0.10 0.02 -0.04 3.06 3.50 1spvA1 PHE 118 HD2 -0.07 -0.01 -0.06 -0.04 7.28 7.10 1spvA1 PHE 118 HE2 -0.07 0.05 -0.08 -0.04 7.38 7.23 1spvA1 PHE 118 HZ -0.02 0.08 -0.07 -0.04 7.32 7.27 1spvA1 PRO 119 HA 0.09 0.33 0.75 -0.51 4.44 5.11 1spvA1 PRO 119 HB2 0.04 -0.14 0.09 -0.04 2.28 2.24 1spvA1 PRO 119 HB3 0.03 0.07 0.14 -0.04 2.02 2.22 1spvA1 PRO 119 HG2 0.08 -0.10 -0.06 -0.04 2.03 1.90 1spvA1 PRO 119 HG3 0.01 -0.02 0.02 -0.04 2.03 2.00 1spvA1 PRO 119 HD2 0.18 0.08 0.23 -0.04 3.68 4.14 1spvA1 PRO 119 HD3 0.01 0.44 0.22 -0.04 3.65 4.29 1spvA1 ALA 120 H 0.08 0.08 0.14 -0.55 8.40 8.14 1spvA1 ALA 120 HA 0.19 0.21 0.53 -0.75 4.34 4.52 1spvA1 ALA 120 HB3 0.08 -0.01 0.14 -0.04 1.41 1.58 1spvA1 ILE 121 H 0.17 0.55 0.00 -0.55 8.25 8.42 1spvA1 ILE 121 HA 0.03 -0.10 0.27 -0.75 4.18 3.63 1spvA1 ILE 121 HB -0.11 0.05 0.06 -0.04 1.89 1.85 1spvA1 ILE 121 HG12 -0.04 -0.07 -0.04 -0.04 1.49 1.30 1spvA1 ILE 121 HG13 -0.00 0.19 0.04 -0.04 1.21 1.40 1spvA1 ILE 121 HG23 -0.02 0.00 -0.14 -0.04 0.93 0.73 1spvA1 ILE 121 HD13 -0.58 0.02 -0.13 -0.04 0.88 0.16 1spvA1 SER 122 H 0.04 0.09 0.17 -0.55 8.46 8.22 1spvA1 SER 122 HA 0.22 -0.03 0.35 -0.75 4.49 4.27 1spvA1 SER 122 HB2 0.12 0.27 -0.09 -0.04 3.95 4.20 1spvA1 SER 122 HB3 0.42 -0.02 0.10 -0.04 3.93 4.38 1spvA1 THR 123 H 0.09 0.54 -0.43 -0.55 8.28 7.93 1spvA1 THR 123 HA 0.12 0.20 0.67 -0.75 4.39 4.62 1spvA1 THR 123 HB 0.06 -0.05 0.16 -0.04 4.32 4.45 1spvA1 THR 123 HG23 0.07 0.06 -0.13 -0.04 1.22 1.18 1spvA1 GLY 124 H 0.04 -0.05 -0.32 -0.55 8.43 7.56 1spvA1 GLY 124 HA2 0.04 0.17 0.59 -0.51 4.01 4.31 1spvA1 GLY 124 HA3 -0.01 -0.08 0.41 -0.51 4.01 3.81 1spvA1 VAL 125 H -0.05 0.10 0.12 -0.55 8.24 7.87 1spvA1 VAL 125 HA 0.07 0.19 0.49 -0.75 4.13 4.12 1spvA1 VAL 125 HB 0.01 -0.06 0.11 -0.04 2.12 2.14 1spvA1 VAL 125 HG13 -0.00 0.00 -0.10 -0.04 0.97 0.83 1spvA1 VAL 125 HG23 0.08 0.03 0.07 -0.04 0.95 1.09 1spvA1 TYR 126 H 0.10 -0.09 -0.33 -0.55 8.29 7.42 1spvA1 TYR 126 HA 0.10 0.14 0.52 -0.75 4.56 4.57 1spvA1 TYR 126 HB2 0.13 -0.15 0.09 -0.04 3.06 3.09 1spvA1 TYR 126 HB3 0.17 0.12 0.24 -0.04 2.98 3.48 1spvA1 TYR 126 HD2 0.09 0.02 -0.23 -0.04 7.15 6.99 1spvA1 TYR 126 HE2 0.05 0.08 -0.03 -0.04 6.85 6.91 1spvA1 GLY 127 H 0.18 0.19 -0.63 -0.55 8.43 7.62 1spvA1 GLY 127 HA2 0.09 0.08 0.19 -0.51 4.01 3.87 1spvA1 GLY 127 HA3 0.15 0.05 0.26 -0.51 4.01 3.96 1spvA1 TYR 128 H 0.25 0.61 -0.07 -0.55 8.29 8.52 1spvA1 TYR 128 HA -0.31 0.03 0.46 -0.75 4.56 3.99 1spvA1 TYR 128 HB2 0.12 0.10 -0.05 -0.04 3.06 3.18 1spvA1 TYR 128 HB3 -0.02 -0.06 -0.23 -0.04 2.98 2.63 1spvA1 TYR 128 HD2 -0.03 0.11 -0.19 -0.04 7.15 7.00 1spvA1 TYR 128 HE2 0.06 -0.01 -0.21 -0.04 6.85 6.65 1spvA1 PRO 129 HA -0.21 0.05 0.44 -0.51 4.44 4.21 1spvA1 PRO 129 HB2 -0.37 -0.11 0.14 -0.04 2.28 1.89 1spvA1 PRO 129 HB3 -0.28 0.05 0.11 -0.04 2.02 1.86 1spvA1 PRO 129 HG2 -1.21 0.03 0.08 -0.04 2.03 0.89 1spvA1 PRO 129 HG3 -0.75 0.13 0.11 -0.04 2.03 1.48 1spvA1 PRO 129 HD2 -2.19 0.01 0.16 -0.04 3.68 1.63 1spvA1 PRO 129 HD3 -2.35 0.26 0.28 -0.04 3.65 1.80 1spvA1 ARG 130 H -0.06 0.18 0.22 -0.55 8.46 8.25 1spvA1 ARG 130 HA -0.00 0.11 0.34 -0.75 4.34 4.03 1spvA1 ARG 130 HB2 -0.01 -0.02 0.14 -0.04 1.90 1.97 1spvA1 ARG 130 HB3 0.01 0.00 -0.03 -0.04 1.80 1.74 1spvA1 ARG 130 HG2 0.03 0.04 0.11 -0.04 1.67 1.81 1spvA1 ARG 130 HG3 0.00 0.08 0.14 -0.04 1.67 1.85 1spvA1 ARG 130 HD2 0.02 0.02 0.02 -0.04 3.22 3.24 1spvA1 ARG 130 HD3 0.04 -0.08 -0.04 -0.04 3.22 3.10 1spvA1 ALA 131 H -0.06 0.11 -0.10 -0.55 8.40 7.80 1spvA1 ALA 131 HA -0.09 0.10 0.41 -0.75 4.34 4.01 1spvA1 ALA 131 HB3 -0.06 0.03 0.05 -0.04 1.41 1.39 1spvA1 ALA 132 H -0.08 0.09 -0.22 -0.55 8.40 7.65 1spvA1 ALA 132 HA -0.06 0.10 0.43 -0.75 4.34 4.06 1spvA1 ALA 132 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 1spvA1 ALA 133 H -0.04 0.56 -0.21 -0.55 8.40 8.17 1spvA1 ALA 133 HA -0.38 0.02 0.36 -0.75 4.34 3.59 1spvA1 ALA 133 HB3 -0.13 0.02 -0.08 -0.04 1.41 1.18 1spvA1 ALA 134 H -0.19 0.56 -0.16 -0.55 8.40 8.06 1spvA1 ALA 134 HA -0.62 -0.01 0.37 -0.75 4.34 3.33 1spvA1 ALA 134 HB3 -0.60 0.03 0.03 -0.04 1.41 0.83 1spvA1 GLU 135 H -0.23 0.39 -0.24 -0.55 8.60 7.97 1spvA1 GLU 135 HA -0.24 0.05 0.37 -0.75 4.29 3.72 1spvA1 GLU 135 HB2 -0.14 0.04 0.11 -0.04 2.09 2.06 1spvA1 GLU 135 HB3 -0.11 0.07 0.13 -0.04 1.99 2.03 1spvA1 GLU 135 HG2 -0.09 -0.01 -0.22 -0.04 2.34 1.98 1spvA1 GLU 135 HG3 -0.11 0.02 0.02 -0.04 2.34 2.24 1spvA1 ILE 136 H -0.18 0.44 -0.22 -0.55 8.25 7.75 1spvA1 ILE 136 HA -0.11 0.03 0.41 -0.75 4.18 3.76 1spvA1 ILE 136 HB -0.17 0.12 0.16 -0.04 1.89 1.95 1spvA1 ILE 136 HG12 -0.01 -0.02 0.03 -0.04 1.49 1.44 1spvA1 ILE 136 HG13 -0.04 0.08 0.07 -0.04 1.21 1.28 1spvA1 ILE 136 HG23 -0.05 -0.01 -0.16 -0.04 0.93 0.67 1spvA1 ILE 136 HD13 0.03 -0.01 0.00 -0.04 0.88 0.86 1spvA1 ALA 137 H -0.36 0.56 -0.09 -0.55 8.40 7.96 1spvA1 ALA 137 HA -0.99 -0.00 0.35 -0.75 4.34 2.95 1spvA1 ALA 137 HB3 -0.64 0.00 0.06 -0.04 1.41 0.79 1spvA1 VAL 138 H -0.48 0.72 -0.07 -0.55 8.24 7.86 1spvA1 VAL 138 HA -0.09 -0.01 0.33 -0.75 4.13 3.61 1spvA1 VAL 138 HB -0.28 0.06 0.09 -0.04 2.12 1.95 1spvA1 VAL 138 HG13 -0.08 0.00 -0.25 -0.04 0.97 0.61 1spvA1 VAL 138 HG23 -0.54 0.00 -0.00 -0.04 0.95 0.37 1spvA1 LYS 139 H -0.17 0.63 -0.14 -0.55 8.42 8.19 1spvA1 LYS 139 HA -0.05 0.02 0.37 -0.75 4.32 3.90 1spvA1 LYS 139 HB2 -0.08 0.01 0.11 -0.04 1.87 1.88 1spvA1 LYS 139 HB3 -0.08 0.04 0.16 -0.04 1.79 1.87 1spvA1 LYS 139 HG2 -0.02 -0.01 -0.22 -0.04 1.46 1.17 1spvA1 LYS 139 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.40 1spvA1 LYS 139 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 1spvA1 LYS 139 HD3 -0.02 -0.04 -0.05 -0.04 1.68 1.53 1spvA1 LYS 139 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1spvA1 LYS 139 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1spvA1 THR 140 H -0.12 0.76 -0.07 -0.55 8.28 8.29 1spvA1 THR 140 HA 0.02 -0.01 0.37 -0.75 4.39 4.02 1spvA1 THR 140 HB -0.19 0.05 0.15 -0.04 4.32 4.29 1spvA1 THR 140 HG23 0.04 -0.01 -0.13 -0.04 1.22 1.08 1spvA1 VAL 141 H -0.08 0.66 -0.06 -0.55 8.24 8.21 1spvA1 VAL 141 HA 0.03 0.00 0.36 -0.75 4.13 3.77 1spvA1 VAL 141 HB 0.17 0.08 0.11 -0.04 2.12 2.44 1spvA1 VAL 141 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.71 1spvA1 VAL 141 HG23 -0.19 -0.01 -0.02 -0.04 0.95 0.69 1spvA1 SER 142 H 0.04 0.67 -0.09 -0.55 8.46 8.54 1spvA1 SER 142 HA 0.05 -0.00 0.33 -0.75 4.49 4.11 1spvA1 SER 142 HB2 0.01 0.07 0.15 -0.04 3.95 4.14 1spvA1 SER 142 HB3 0.01 -0.05 -0.01 -0.04 3.93 3.84 1spvA1 GLU 143 H 0.05 0.61 -0.13 -0.55 8.60 8.59 1spvA1 GLU 143 HA 0.04 0.00 0.39 -0.75 4.29 3.96 1spvA1 GLU 143 HB2 0.08 0.08 0.08 -0.04 2.09 2.29 1spvA1 GLU 143 HB3 0.05 -0.07 0.04 -0.04 1.99 1.96 1spvA1 GLU 143 HG2 0.02 -0.07 0.03 -0.04 2.34 2.28 1spvA1 GLU 143 HG3 0.02 0.45 0.14 -0.04 2.34 2.90 1spvA1 PHE 144 H 0.24 0.44 -0.30 -0.55 8.34 8.16 1spvA1 PHE 144 HA 0.18 -0.00 0.47 -0.75 4.62 4.51 1spvA1 PHE 144 HB2 0.07 0.00 0.10 -0.04 3.15 3.28 1spvA1 PHE 144 HB3 0.07 0.11 0.16 -0.04 3.06 3.36 1spvA1 PHE 144 HD2 0.07 0.02 -0.18 -0.04 7.28 7.15 1spvA1 PHE 144 HE2 -0.14 0.12 -0.02 -0.04 7.38 7.30 1spvA1 PHE 144 HZ -0.40 -0.01 -0.17 -0.04 7.32 6.69 1spvA1 ILE 145 H 0.24 0.57 0.01 -0.55 8.25 8.52 1spvA1 ILE 145 HA 0.18 0.16 0.41 -0.75 4.18 4.18 1spvA1 ILE 145 HB 0.09 0.08 0.04 -0.04 1.89 2.05 1spvA1 ILE 145 HG12 0.10 0.14 0.08 -0.04 1.49 1.78 1spvA1 ILE 145 HG13 0.05 0.04 -0.17 -0.04 1.21 1.09 1spvA1 ILE 145 HG23 0.20 0.01 -0.10 -0.04 0.93 1.00 1spvA1 ILE 145 HD13 0.03 -0.04 -0.10 -0.04 0.88 0.72 1spvA1 THR 146 H 0.04 0.29 -0.51 -0.55 8.28 7.56 1spvA1 THR 146 HA -0.01 0.03 0.41 -0.75 4.39 4.06 1spvA1 THR 146 HB -0.01 0.15 0.08 -0.04 4.32 4.51 1spvA1 THR 146 HG23 -0.02 -0.04 -0.02 -0.04 1.22 1.09 1spvA1 ARG 147 H -0.12 0.34 -0.37 -0.55 8.46 7.76 1spvA1 ARG 147 HA -0.18 0.14 0.89 -0.75 4.34 4.44 1spvA1 ARG 147 HB2 -0.41 0.09 0.06 -0.04 1.90 1.60 1spvA1 ARG 147 HB3 -0.40 -0.10 0.11 -0.04 1.80 1.37 1spvA1 ARG 147 HG2 -0.12 -0.01 -0.09 -0.04 1.67 1.41 1spvA1 ARG 147 HG3 -0.10 0.11 -0.08 -0.04 1.67 1.56 1spvA1 ARG 147 HD2 -0.06 -0.06 -0.02 -0.04 3.22 3.04 1spvA1 ARG 147 HD3 -0.09 0.01 -0.01 -0.04 3.22 3.09 1spvA1 HIS 148 H -0.12 0.28 -0.12 -0.55 8.41 7.91 1spvA1 HIS 148 HA -0.13 0.06 0.99 -0.75 4.63 4.79 1spvA1 HIS 148 HB2 -0.38 0.08 -0.05 -0.04 3.26 2.87 1spvA1 HIS 148 HB3 -0.13 0.02 0.01 -0.04 3.20 3.06 1spvA1 HIS 148 HD2 -0.15 -0.05 0.02 -0.04 6.97 6.74 1spvA1 HIS 148 HE1 -0.35 -0.07 -0.04 -0.04 7.75 7.24 1spvA1 ALA 149 H 0.05 0.06 0.12 -0.55 8.40 8.08 1spvA1 ALA 149 HA 0.04 0.16 0.48 -0.75 4.34 4.26 1spvA1 ALA 149 HB3 0.03 -0.03 0.05 -0.04 1.41 1.42 1spvA1 LEU 150 H 0.11 0.03 -0.09 -0.55 8.37 7.87 1spvA1 LEU 150 HA 0.10 0.05 0.61 -0.75 4.35 4.36 1spvA1 LEU 150 HB2 0.09 -0.08 0.04 -0.04 1.64 1.65 1spvA1 LEU 150 HB3 0.09 0.20 -0.06 -0.04 1.64 1.83 1spvA1 LEU 150 HG 0.05 -0.10 -0.26 -0.04 1.64 1.29 1spvA1 LEU 150 HD13 0.02 -0.00 -0.12 -0.04 0.93 0.79 1spvA1 LEU 150 HD23 0.06 0.08 -0.10 -0.04 0.89 0.90 1spvA1 PRO 151 HA 0.10 0.14 0.34 -0.51 4.44 4.51 1spvA1 PRO 151 HB2 0.08 0.10 -0.30 -0.04 2.28 2.11 1spvA1 PRO 151 HB3 0.09 -0.05 -0.31 -0.04 2.02 1.71 1spvA1 PRO 151 HG2 0.12 0.07 -0.22 -0.04 2.03 1.96 1spvA1 PRO 151 HG3 0.08 -0.07 -0.12 -0.04 2.03 1.88 1spvA1 PRO 151 HD2 0.34 0.11 0.16 -0.04 3.68 4.25 1spvA1 PRO 151 HD3 0.13 0.03 0.06 -0.04 3.65 3.83 1spvA1 GLU 152 H 0.08 0.32 0.40 -0.55 8.60 8.84 1spvA1 GLU 152 HA 0.06 0.27 0.70 -0.75 4.29 4.57 1spvA1 GLU 152 HB2 0.06 -0.03 0.25 -0.04 2.09 2.32 1spvA1 GLU 152 HB3 0.05 -0.05 0.12 -0.04 1.99 2.06 1spvA1 GLU 152 HG2 0.05 0.12 0.10 -0.04 2.34 2.57 1spvA1 GLU 152 HG3 0.06 -0.07 0.16 -0.04 2.34 2.45 1spvA1 GLN 153 H 0.06 0.44 0.34 -0.55 8.47 8.77 1spvA1 GLN 153 HA -0.03 0.37 1.12 -0.75 4.36 5.07 1spvA1 GLN 153 HB2 0.13 -0.14 0.14 -0.04 2.15 2.24 1spvA1 GLN 153 HB3 -0.15 0.00 -0.04 -0.04 2.02 1.79 1spvA1 GLN 153 HG2 0.06 -0.07 -0.20 -0.04 2.40 2.15 1spvA1 GLN 153 HG3 0.09 -0.07 -0.04 -0.04 2.39 2.33 1spvA1 GLN 153 HE21 0.07 0.15 0.04 -0.04 6.97 7.19 1spvA1 GLN 153 HE22 0.05 -0.10 -0.11 -0.04 7.69 7.49 1spvA1 VAL 154 H -0.17 0.95 0.42 -0.55 8.24 8.89 1spvA1 VAL 154 HA -0.03 0.19 1.09 -0.75 4.13 4.62 1spvA1 VAL 154 HB -0.18 -0.01 0.09 -0.04 2.12 1.98 1spvA1 VAL 154 HG13 -0.26 -0.04 -0.15 -0.04 0.97 0.49 1spvA1 VAL 154 HG23 0.03 0.02 -0.23 -0.04 0.95 0.72 1spvA1 TYR 155 H 0.06 0.62 0.41 -0.55 8.29 8.84 1spvA1 TYR 155 HA -0.01 0.28 1.06 -0.75 4.56 5.14 1spvA1 TYR 155 HB2 -0.04 -0.04 0.12 -0.04 3.06 3.06 1spvA1 TYR 155 HB3 -0.00 -0.05 -0.12 -0.04 2.98 2.77 1spvA1 TYR 155 HD2 -0.01 0.02 -0.22 -0.04 7.15 6.90 1spvA1 TYR 155 HE2 -0.15 -0.01 -0.15 -0.04 6.85 6.50 1spvA1 PHE 156 H 0.15 0.83 0.35 -0.55 8.34 9.12 1spvA1 PHE 156 HA 0.07 0.16 0.87 -0.75 4.62 4.96 1spvA1 PHE 156 HB2 -0.07 0.01 0.21 -0.04 3.15 3.26 1spvA1 PHE 156 HB3 -0.53 -0.08 -0.01 -0.04 3.06 2.40 1spvA1 PHE 156 HD2 0.08 0.03 -0.11 -0.04 7.28 7.23 1spvA1 PHE 156 HE2 -0.12 0.02 -0.12 -0.04 7.38 7.12 1spvA1 PHE 156 HZ -0.16 0.11 -0.22 -0.04 7.32 7.01 1spvA1 VAL 157 H 0.14 0.64 0.22 -0.55 8.24 8.69 1spvA1 VAL 157 HA 0.06 0.33 0.88 -0.75 4.13 4.65 1spvA1 VAL 157 HB 0.05 -0.04 0.06 -0.04 2.12 2.15 1spvA1 VAL 157 HG13 0.03 -0.03 -0.37 -0.04 0.97 0.56 1spvA1 VAL 157 HG23 0.04 0.02 -0.18 -0.04 0.95 0.79 1spvA1 CYS 158 H 0.02 0.71 0.34 -0.55 8.50 9.02 1spvA1 CYS 158 HA 0.02 0.03 1.03 -0.75 4.58 4.91 1spvA1 CYS 158 HB2 -0.01 0.04 0.04 -0.04 2.97 2.99 1spvA1 CYS 158 HB3 -0.00 -0.10 0.02 -0.04 2.97 2.84 1spvA1 TYR 159 H 0.16 0.06 0.24 -0.55 8.29 8.20 1spvA1 TYR 159 HA 0.00 0.23 0.65 -0.75 4.56 4.68 1spvA1 TYR 159 HB2 -0.00 0.03 0.16 -0.04 3.06 3.20 1spvA1 TYR 159 HB3 0.00 -0.09 0.17 -0.04 2.98 3.03 1spvA1 TYR 159 HD2 0.00 0.02 -0.02 -0.04 7.15 7.11 1spvA1 TYR 159 HE2 0.00 0.02 -0.02 -0.04 6.85 6.82 1spvA1 ASP 160 H 0.06 -0.01 0.08 -0.55 8.40 7.98 1spvA1 ASP 160 HA -0.17 0.21 0.71 -0.75 4.63 4.62 1spvA1 ASP 160 HB2 0.04 -0.03 0.18 -0.04 2.71 2.86 1spvA1 ASP 160 HB3 -0.00 -0.11 0.06 -0.04 2.70 2.61 1spvA1 GLU 161 H -0.09 0.25 0.19 -0.55 8.60 8.41 1spvA1 GLU 161 HA -0.01 0.13 0.36 -0.75 4.29 4.01 1spvA1 GLU 161 HB2 -0.06 0.08 0.15 -0.04 2.09 2.22 1spvA1 GLU 161 HB3 -0.04 -0.00 0.06 -0.04 1.99 1.97 1spvA1 GLU 161 HG2 -0.04 0.06 0.00 -0.04 2.34 2.32 1spvA1 GLU 161 HG3 -0.01 -0.03 -0.01 -0.04 2.34 2.24 1spvA1 GLU 162 H -0.01 0.06 -0.19 -0.55 8.60 7.92 1spvA1 GLU 162 HA 0.04 0.13 0.36 -0.75 4.29 4.07 1spvA1 GLU 162 HB2 0.01 0.06 0.09 -0.04 2.09 2.21 1spvA1 GLU 162 HB3 0.02 -0.08 0.07 -0.04 1.99 1.96 1spvA1 GLU 162 HG2 0.04 -0.01 -0.31 -0.04 2.34 2.02 1spvA1 GLU 162 HG3 0.03 0.04 0.00 -0.04 2.34 2.37 1spvA1 ASN 163 H 0.05 0.08 -0.25 -0.55 8.53 7.86 1spvA1 ASN 163 HA 0.12 0.07 0.44 -0.75 4.76 4.64 1spvA1 ASN 163 HB2 0.05 0.01 0.13 -0.04 2.88 3.03 1spvA1 ASN 163 HB3 0.08 0.05 -0.04 -0.04 2.79 2.84 1spvA1 ASN 163 HD21 0.07 0.09 0.06 -0.04 7.03 7.21 1spvA1 ASN 163 HD22 0.07 -0.13 0.11 -0.04 7.74 7.74 1spvA1 ALA 164 H 0.05 0.38 -0.18 -0.55 8.40 8.11 1spvA1 ALA 164 HA 0.05 0.03 0.32 -0.75 4.34 3.99 1spvA1 ALA 164 HB3 0.04 0.04 0.02 -0.04 1.41 1.47 1spvA1 HIS 165 H 0.16 0.53 -0.18 -0.55 8.41 8.38 1spvA1 HIS 165 HA 0.03 0.05 0.40 -0.75 4.63 4.35 1spvA1 HIS 165 HB2 0.01 0.01 0.09 -0.04 3.26 3.33 1spvA1 HIS 165 HB3 0.01 0.07 0.12 -0.04 3.20 3.36 1spvA1 HIS 165 HD2 -0.01 -0.02 -0.09 -0.04 6.97 6.81 1spvA1 HIS 165 HE1 -0.00 0.03 -0.02 -0.04 7.75 7.72 1spvA1 LEU 166 H 0.10 0.39 -0.16 -0.55 8.37 8.16 1spvA1 LEU 166 HA -0.12 0.03 0.39 -0.75 4.35 3.90 1spvA1 LEU 166 HB2 0.04 0.08 0.17 -0.04 1.64 1.90 1spvA1 LEU 166 HB3 -0.12 -0.02 -0.00 -0.04 1.64 1.45 1spvA1 LEU 166 HG 0.06 0.22 0.09 -0.04 1.64 1.97 1spvA1 LEU 166 HD13 -0.00 -0.04 -0.19 -0.04 0.93 0.66 1spvA1 LEU 166 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.82 1spvA1 TYR 167 H 0.22 0.59 -0.14 -0.55 8.29 8.40 1spvA1 TYR 167 HA -0.18 0.02 0.39 -0.75 4.56 4.03 1spvA1 TYR 167 HB2 -0.06 0.09 0.13 -0.04 3.06 3.18 1spvA1 TYR 167 HB3 -0.09 0.01 -0.08 -0.04 2.98 2.77 1spvA1 TYR 167 HD2 -0.48 0.21 -0.01 -0.04 7.15 6.83 1spvA1 TYR 167 HE2 -1.06 -0.03 -0.07 -0.04 6.85 5.65 1spvA1 GLU 168 H 0.06 0.58 -0.05 -0.55 8.60 8.65 1spvA1 GLU 168 HA 0.03 0.03 0.41 -0.75 4.29 4.01 1spvA1 GLU 168 HB2 0.01 -0.01 0.03 -0.04 2.09 2.08 1spvA1 GLU 168 HB3 0.05 -0.02 0.11 -0.04 1.99 2.08 1spvA1 GLU 168 HG2 0.00 0.24 0.32 -0.04 2.34 2.87 1spvA1 GLU 168 HG3 -0.11 0.05 0.07 -0.04 2.34 2.31 1spvA1 ARG 169 H -0.16 0.51 -0.26 -0.55 8.46 7.99 1spvA1 ARG 169 HA -0.12 0.02 0.40 -0.75 4.34 3.89 1spvA1 ARG 169 HB2 -0.37 0.01 0.11 -0.04 1.90 1.61 1spvA1 ARG 169 HB3 -0.20 0.12 0.16 -0.04 1.80 1.84 1spvA1 ARG 169 HG2 -0.13 -0.06 -0.03 -0.04 1.67 1.42 1spvA1 ARG 169 HG3 -0.11 0.01 -0.19 -0.04 1.67 1.35 1spvA1 ARG 169 HD2 -0.06 -0.01 -0.01 -0.04 3.22 3.10 1spvA1 ARG 169 HD3 -0.09 0.01 0.05 -0.04 3.22 3.14 1spvA1 LEU 170 H -0.14 0.49 -0.10 -0.55 8.37 8.07 1spvA1 LEU 170 HA -0.11 0.03 0.40 -0.75 4.35 3.92 1spvA1 LEU 170 HB2 -0.24 0.07 0.13 -0.04 1.64 1.55 1spvA1 LEU 170 HB3 -0.18 -0.02 -0.07 -0.04 1.64 1.33 1spvA1 LEU 170 HG -0.18 0.04 0.03 -0.04 1.64 1.48 1spvA1 LEU 170 HD13 -0.35 -0.01 -0.24 -0.04 0.93 0.29 1spvA1 LEU 170 HD23 -0.13 -0.00 -0.00 -0.04 0.89 0.71 1spvA1 LEU 171 H -0.06 0.56 -0.16 -0.55 8.37 8.16 1spvA1 LEU 171 HA -0.03 0.04 0.37 -0.75 4.35 3.98 1spvA1 LEU 171 HB2 0.00 0.06 0.11 -0.04 1.64 1.77 1spvA1 LEU 171 HB3 -0.00 0.01 -0.01 -0.04 1.64 1.60 1spvA1 LEU 171 HG 0.04 0.07 -0.03 -0.04 1.64 1.68 1spvA1 LEU 171 HD13 0.14 -0.01 -0.19 -0.04 0.93 0.83 1spvA1 LEU 171 HD23 0.08 -0.00 -0.06 -0.04 0.89 0.87 1spvA1 THR 172 H -0.04 0.40 -0.27 -0.55 8.28 7.81 1spvA1 THR 172 HA -0.02 0.11 0.69 -0.75 4.39 4.41 1spvA1 THR 172 HB -0.02 -0.07 0.10 -0.04 4.32 4.30 1spvA1 THR 172 HG23 -0.01 0.03 0.03 -0.04 1.22 1.23 1spvA1 GLN 173 H -0.05 0.30 -0.34 -0.55 8.47 7.83 1spvA1 GLN 173 HA -0.03 0.04 0.49 -0.75 4.36 4.10 1spvA1 GLN 173 HB2 -0.06 0.17 0.13 -0.04 2.15 2.35 1spvA1 GLN 173 HB3 -0.06 0.03 0.15 -0.04 2.02 2.11 1spvA1 GLN 173 HG2 -0.04 -0.00 0.16 -0.04 2.40 2.48 1spvA1 GLN 173 HG3 -0.04 -0.03 0.07 -0.04 2.39 2.36 1spvA1 GLN 173 HE21 -0.04 -0.07 -0.01 -0.04 6.97 6.81 1spvA1 GLN 173 HE22 -0.03 0.00 0.01 -0.04 7.69 7.63 1spvA1 GLN 174 H -0.03 0.19 -1.13 -0.55 8.47 6.95 1spvA1 GLN 174 HA -0.03 0.15 0.60 -0.75 4.36 4.33 1spvA1 GLN 174 HB2 -0.03 0.12 -0.03 -0.04 2.15 2.18 1spvA1 GLN 174 HB3 -0.02 -0.05 0.01 -0.04 2.02 1.92 1spvA1 GLN 174 HG2 -0.04 0.02 -0.22 -0.04 2.40 2.11 1spvA1 GLN 174 HG3 -0.05 0.29 -0.35 -0.04 2.39 2.24 1spvA1 GLN 174 HE21 -0.05 -0.06 -0.19 -0.04 6.97 6.62 1spvA1 GLN 174 HE22 -0.07 0.03 -0.18 -0.04 7.69 7.43