============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 10 0.840 17.168 55.848 19.948 -99.200 -91.000 HIS 13 0.900 22.249 47.435 25.632 -99.200 -91.000 PHE 22 1.000 26.983 53.247 26.024 -99.200 -91.000 TYR 26 0.840 18.104 58.232 13.217 -99.200 -91.000 PHE 30 1.000 20.264 66.980 9.925 -99.200 -91.000 HIS 31 0.900 19.397 69.359 1.877 -99.200 -91.000 HIS 51 0.900 29.492 64.600 16.626 -99.200 -91.000 PHE 56 1.000 24.470 62.220 1.212 -99.200 -91.000 TRP 60 1.040 19.578 63.339 -3.510 -99.200 -91.000 TRP6 60 1.020 21.747 62.454 -3.793 -99.200 -91.000 PHE 62 1.000 23.302 66.595 4.341 -99.200 -91.000 TYR 63 0.840 22.449 58.939 8.859 -99.200 -91.000 TYR 66 0.840 25.073 65.225 17.905 -99.200 -91.000 TYR 67 0.840 27.479 57.556 20.465 -99.200 -91.000 PHE 70 1.000 21.030 56.920 30.100 -99.200 -91.000 TYR 78 0.840 19.450 61.305 31.979 -99.200 -91.000 HIS 84 0.900 17.956 72.079 9.818 -99.200 -91.000 TRP 95 1.040 14.992 58.290 27.289 -99.200 -91.000 TRP6 95 1.020 15.675 57.652 29.457 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d31B1 ILE 1 HA -0.07 -0.04 0.15 -0.75 4.18 3.46 2d31B1 ILE 1 HB -0.02 -0.02 0.04 -0.04 1.89 1.85 2d31B1 ILE 1 HG12 0.04 0.01 -0.08 -0.04 1.49 1.43 2d31B1 ILE 1 HG13 0.02 -0.02 0.03 -0.04 1.21 1.20 2d31B1 ILE 1 HG23 0.00 -0.00 -0.01 -0.04 0.93 0.88 2d31B1 ILE 1 HD13 0.01 -0.00 -0.02 -0.04 0.88 0.82 2d31B1 GLN 2 H 0.03 0.20 0.05 -0.55 8.47 8.21 2d31B1 GLN 2 HA 0.12 0.29 1.05 -0.75 4.36 5.06 2d31B1 GLN 2 HB2 0.04 -0.04 0.16 -0.04 2.15 2.27 2d31B1 GLN 2 HB3 0.06 -0.02 0.01 -0.04 2.02 2.03 2d31B1 GLN 2 HG2 0.04 -0.02 -0.30 -0.04 2.40 2.08 2d31B1 GLN 2 HG3 0.02 -0.04 -0.04 -0.04 2.39 2.30 2d31B1 GLN 2 HE21 -0.02 -0.07 0.00 -0.04 6.97 6.85 2d31B1 GLN 2 HE22 0.03 0.00 -0.04 -0.04 7.69 7.64 2d31B1 ARG 3 H 0.24 0.70 0.27 -0.55 8.46 9.12 2d31B1 ARG 3 HA 0.12 0.12 1.07 -0.75 4.34 4.89 2d31B1 ARG 3 HB2 0.20 -0.08 -0.01 -0.04 1.90 1.98 2d31B1 ARG 3 HB3 0.15 0.27 0.01 -0.04 1.80 2.20 2d31B1 ARG 3 HG2 0.07 0.02 0.03 -0.04 1.67 1.75 2d31B1 ARG 3 HG3 0.06 -0.01 -0.37 -0.04 1.67 1.31 2d31B1 ARG 3 HD2 0.04 -0.05 -0.09 -0.04 3.22 3.08 2d31B1 ARG 3 HD3 0.06 -0.05 -0.19 -0.04 3.22 3.00 2d31B1 THR 4 H 0.12 0.13 0.16 -0.55 8.28 8.13 2d31B1 THR 4 HA 0.20 0.02 0.47 -0.75 4.39 4.32 2d31B1 THR 4 HB 0.08 -0.03 0.15 -0.04 4.32 4.47 2d31B1 THR 4 HG23 0.06 -0.00 -0.17 -0.04 1.22 1.06 2d31B1 PRO 5 HA 0.11 0.20 0.32 -0.51 4.44 4.56 2d31B1 PRO 5 HB2 -0.14 -0.02 -0.17 -0.04 2.28 1.90 2d31B1 PRO 5 HB3 -0.38 0.01 -0.06 -0.04 2.02 1.55 2d31B1 PRO 5 HG2 -0.02 0.02 0.03 -0.04 2.03 2.02 2d31B1 PRO 5 HG3 -0.12 -0.01 -0.05 -0.04 2.03 1.80 2d31B1 PRO 5 HD2 0.14 0.04 0.18 -0.04 3.68 4.00 2d31B1 PRO 5 HD3 0.07 0.16 0.16 -0.04 3.65 4.00 2d31B1 LYS 6 H 0.06 0.76 0.32 -0.55 8.42 9.00 2d31B1 LYS 6 HA 0.03 0.11 0.88 -0.75 4.32 4.58 2d31B1 LYS 6 HB2 0.02 -0.05 0.15 -0.04 1.87 1.94 2d31B1 LYS 6 HB3 0.04 -0.00 0.00 -0.04 1.79 1.79 2d31B1 LYS 6 HG2 0.05 -0.01 -0.03 -0.04 1.46 1.43 2d31B1 LYS 6 HG3 0.06 0.18 -0.03 -0.04 1.46 1.62 2d31B1 LYS 6 HD2 0.05 -0.03 -0.03 -0.04 1.69 1.63 2d31B1 LYS 6 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.65 2d31B1 LYS 6 HE2 0.06 0.11 -0.08 -0.04 2.99 3.04 2d31B1 LYS 6 HE3 0.04 -0.07 -0.12 -0.04 2.99 2.80 2d31B1 ILE 7 H 0.03 0.18 0.13 -0.55 8.25 8.04 2d31B1 ILE 7 HA 0.03 0.31 0.91 -0.75 4.18 4.67 2d31B1 ILE 7 HB 0.03 -0.01 0.04 -0.04 1.89 1.91 2d31B1 ILE 7 HG12 -0.05 -0.02 -0.12 -0.04 1.49 1.26 2d31B1 ILE 7 HG13 -0.05 -0.04 -0.36 -0.04 1.21 0.71 2d31B1 ILE 7 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.73 2d31B1 ILE 7 HD13 -0.01 0.02 -0.07 -0.04 0.88 0.78 2d31B1 GLN 8 H 0.18 0.30 0.21 -0.55 8.47 8.61 2d31B1 GLN 8 HA 0.20 0.11 0.82 -0.75 4.36 4.73 2d31B1 GLN 8 HB2 0.42 0.02 0.12 -0.04 2.15 2.67 2d31B1 GLN 8 HB3 0.32 0.03 -0.05 -0.04 2.02 2.28 2d31B1 GLN 8 HG2 0.14 0.07 0.07 -0.04 2.40 2.64 2d31B1 GLN 8 HG3 0.18 -0.00 -0.32 -0.04 2.39 2.20 2d31B1 GLN 8 HE21 -0.08 -0.01 -0.05 -0.04 6.97 6.79 2d31B1 GLN 8 HE22 0.04 0.04 -0.05 -0.04 7.69 7.68 2d31B1 VAL 9 H 0.25 0.18 0.11 -0.55 8.24 8.23 2d31B1 VAL 9 HA 0.08 0.49 1.16 -0.75 4.13 5.11 2d31B1 VAL 9 HB 0.31 -0.05 -0.05 -0.04 2.12 2.29 2d31B1 VAL 9 HG13 0.03 -0.02 -0.19 -0.04 0.97 0.75 2d31B1 VAL 9 HG23 0.12 0.04 -0.15 -0.04 0.95 0.91 2d31B1 TYR 10 H -0.25 0.47 0.34 -0.55 8.29 8.30 2d31B1 TYR 10 HA 0.53 0.04 0.71 -0.75 4.56 5.08 2d31B1 TYR 10 HB2 0.16 0.05 -0.03 -0.04 3.06 3.20 2d31B1 TYR 10 HB3 0.17 0.13 -0.41 -0.04 2.98 2.83 2d31B1 TYR 10 HD2 0.07 0.07 -0.56 -0.04 7.15 6.69 2d31B1 TYR 10 HE2 0.05 -0.02 -0.12 -0.04 6.85 6.72 2d31B1 SER 11 H 0.45 0.13 0.13 -0.55 8.46 8.62 2d31B1 SER 11 HA -0.10 0.18 0.80 -0.75 4.49 4.61 2d31B1 SER 11 HB2 0.24 -0.04 0.20 -0.04 3.95 4.31 2d31B1 SER 11 HB3 0.30 -0.10 0.08 -0.04 3.93 4.17 2d31B1 ARG 12 H 0.14 0.55 0.38 -0.55 8.46 8.97 2d31B1 ARG 12 HA -0.02 0.09 0.52 -0.75 4.34 4.18 2d31B1 ARG 12 HB2 0.28 -0.18 0.29 -0.04 1.90 2.25 2d31B1 ARG 12 HB3 -0.02 0.03 -0.06 -0.04 1.80 1.71 2d31B1 ARG 12 HG2 -0.14 0.05 0.01 -0.04 1.67 1.55 2d31B1 ARG 12 HG3 -0.11 -0.03 -0.01 -0.04 1.67 1.48 2d31B1 ARG 12 HD2 -0.21 0.01 -0.05 -0.04 3.22 2.92 2d31B1 ARG 12 HD3 -0.28 0.01 -0.03 -0.04 3.22 2.89 2d31B1 HIS 13 H 0.21 0.06 0.06 -0.55 8.41 8.19 2d31B1 HIS 13 HA 0.08 0.23 0.76 -0.75 4.63 4.94 2d31B1 HIS 13 HB2 0.08 -0.04 0.03 -0.04 3.26 3.29 2d31B1 HIS 13 HB3 0.06 0.09 0.03 -0.04 3.20 3.34 2d31B1 HIS 13 HD2 0.04 0.01 0.03 -0.04 6.97 7.00 2d31B1 HIS 13 HE1 0.07 -0.02 -0.06 -0.04 7.75 7.68 2d31B1 PRO 14 HA 0.15 0.00 0.48 -0.51 4.44 4.55 2d31B1 PRO 14 HB2 0.09 0.01 0.07 -0.04 2.28 2.40 2d31B1 PRO 14 HB3 0.08 0.05 0.06 -0.04 2.02 2.17 2d31B1 PRO 14 HG2 0.09 0.02 0.08 -0.04 2.03 2.17 2d31B1 PRO 14 HG3 0.08 0.05 0.08 -0.04 2.03 2.20 2d31B1 PRO 14 HD2 0.21 0.08 0.20 -0.04 3.68 4.12 2d31B1 PRO 14 HD3 0.11 0.18 0.10 -0.04 3.65 4.00 2d31B1 ALA 15 H 0.22 0.08 0.25 -0.55 8.40 8.41 2d31B1 ALA 15 HA 0.16 0.05 0.41 -0.75 4.34 4.20 2d31B1 ALA 15 HB3 0.40 -0.01 0.10 -0.04 1.41 1.86 2d31B1 GLU 16 H 0.02 0.27 0.17 -0.55 8.60 8.52 2d31B1 GLU 16 HA 0.03 0.07 0.73 -0.75 4.29 4.36 2d31B1 GLU 16 HB2 0.02 0.06 -0.02 -0.04 2.09 2.10 2d31B1 GLU 16 HB3 -0.00 0.02 0.09 -0.04 1.99 2.06 2d31B1 GLU 16 HG2 -0.02 0.06 -0.23 -0.04 2.34 2.11 2d31B1 GLU 16 HG3 0.00 -0.05 -0.02 -0.04 2.34 2.23 2d31B1 ASN 17 H 0.02 0.09 0.04 -0.55 8.53 8.13 2d31B1 ASN 17 HA 0.01 0.34 0.41 -0.75 4.76 4.77 2d31B1 ASN 17 HB2 0.01 0.00 0.12 -0.04 2.88 2.97 2d31B1 ASN 17 HB3 0.02 -0.02 0.07 -0.04 2.79 2.81 2d31B1 ASN 17 HD21 0.02 0.02 -0.03 -0.04 7.03 7.00 2d31B1 ASN 17 HD22 0.02 0.04 0.03 -0.04 7.74 7.78 2d31B1 GLY 18 H -0.03 0.73 0.30 -0.55 8.43 8.89 2d31B1 GLY 18 HA2 -0.03 -0.04 0.30 -0.51 4.01 3.72 2d31B1 GLY 18 HA3 -0.02 0.02 0.35 -0.51 4.01 3.85 2d31B1 LYS 19 H -0.08 0.45 -0.26 -0.55 8.42 7.98 2d31B1 LYS 19 HA -0.07 0.08 0.95 -0.75 4.32 4.53 2d31B1 LYS 19 HB2 -0.04 -0.00 -0.08 -0.04 1.87 1.70 2d31B1 LYS 19 HB3 -0.06 0.08 0.04 -0.04 1.79 1.81 2d31B1 LYS 19 HG2 -0.08 0.20 -0.13 -0.04 1.46 1.42 2d31B1 LYS 19 HG3 -0.06 -0.09 0.09 -0.04 1.46 1.36 2d31B1 LYS 19 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 2d31B1 LYS 19 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.59 2d31B1 LYS 19 HE2 -0.07 0.06 0.00 -0.04 2.99 2.93 2d31B1 LYS 19 HE3 -0.05 -0.05 0.01 -0.04 2.99 2.86 2d31B1 SER 20 H -0.10 0.09 0.13 -0.55 8.46 8.03 2d31B1 SER 20 HA -0.24 0.06 0.37 -0.75 4.49 3.92 2d31B1 SER 20 HB2 -0.11 -0.02 0.11 -0.04 3.95 3.89 2d31B1 SER 20 HB3 -0.11 -0.01 0.09 -0.04 3.93 3.87 2d31B1 ASN 21 H -0.36 0.38 0.42 -0.55 8.53 8.43 2d31B1 ASN 21 HA 0.03 0.06 0.70 -0.75 4.76 4.81 2d31B1 ASN 21 HB2 -0.28 0.18 -0.25 -0.04 2.88 2.49 2d31B1 ASN 21 HB3 -0.43 -0.03 -0.01 -0.04 2.79 2.27 2d31B1 ASN 21 HD21 0.20 0.66 -0.08 -0.04 7.03 7.76 2d31B1 ASN 21 HD22 0.06 -0.13 -0.01 -0.04 7.74 7.62 2d31B1 PHE 22 H 0.35 0.08 0.30 -0.55 8.34 8.52 2d31B1 PHE 22 HA 0.21 0.36 1.13 -0.75 4.62 5.56 2d31B1 PHE 22 HB2 -0.02 -0.10 0.13 -0.04 3.15 3.11 2d31B1 PHE 22 HB3 -0.04 0.11 0.05 -0.04 3.06 3.14 2d31B1 PHE 22 HD2 0.08 -0.01 -0.20 -0.04 7.28 7.11 2d31B1 PHE 22 HE2 0.05 -0.01 -0.09 -0.04 7.38 7.30 2d31B1 PHE 22 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.25 2d31B1 LEU 23 H -0.18 0.40 0.26 -0.55 8.37 8.31 2d31B1 LEU 23 HA -0.67 0.13 0.78 -0.75 4.35 3.84 2d31B1 LEU 23 HB2 -1.49 -0.02 -0.02 -0.04 1.64 0.07 2d31B1 LEU 23 HB3 -0.53 -0.03 -0.03 -0.04 1.64 1.01 2d31B1 LEU 23 HG -1.87 -0.02 -0.14 -0.04 1.64 -0.42 2d31B1 LEU 23 HD13 -0.45 -0.01 -0.15 -0.04 0.93 0.27 2d31B1 LEU 23 HD23 -0.69 0.01 -0.19 -0.04 0.89 -0.01 2d31B1 ASN 24 H -0.53 0.63 0.30 -0.55 8.53 8.39 2d31B1 ASN 24 HA -0.13 0.34 1.17 -0.75 4.76 5.39 2d31B1 ASN 24 HB2 -1.52 0.07 0.03 -0.04 2.88 1.42 2d31B1 ASN 24 HB3 -0.37 -0.01 -0.09 -0.04 2.79 2.29 2d31B1 ASN 24 HD21 -0.08 -0.08 -0.20 -0.04 7.03 6.63 2d31B1 ASN 24 HD22 -0.00 0.07 -0.26 -0.04 7.74 7.50 2d31B1 CYS 25 H 0.01 0.54 0.22 -0.55 8.50 8.72 2d31B1 CYS 25 HA 0.02 0.30 0.91 -0.75 4.58 5.05 2d31B1 CYS 25 HB2 -0.03 -0.01 -0.05 -0.04 2.97 2.84 2d31B1 CYS 25 HB3 0.05 -0.11 0.08 -0.04 2.97 2.95 2d31B1 TYR 26 H 0.31 0.57 0.20 -0.55 8.29 8.83 2d31B1 TYR 26 HA 0.20 0.24 1.08 -0.75 4.56 5.33 2d31B1 TYR 26 HB2 0.34 0.01 -0.01 -0.04 3.06 3.36 2d31B1 TYR 26 HB3 0.29 -0.02 0.21 -0.04 2.98 3.43 2d31B1 TYR 26 HD2 0.12 0.03 -0.04 -0.04 7.15 7.22 2d31B1 TYR 26 HE2 -0.13 -0.02 -0.11 -0.04 6.85 6.54 2d31B1 VAL 27 H 0.13 0.44 0.17 -0.55 8.24 8.43 2d31B1 VAL 27 HA -0.07 0.25 0.83 -0.75 4.13 4.39 2d31B1 VAL 27 HB -0.03 -0.06 0.06 -0.04 2.12 2.05 2d31B1 VAL 27 HG13 -0.34 0.01 -0.20 -0.04 0.97 0.39 2d31B1 VAL 27 HG23 -0.09 -0.00 -0.21 -0.04 0.95 0.61 2d31B1 SER 28 H -0.05 0.45 0.29 -0.55 8.46 8.60 2d31B1 SER 28 HA 0.24 0.16 1.10 -0.75 4.49 5.24 2d31B1 SER 28 HB2 -0.13 -0.02 0.05 -0.04 3.95 3.81 2d31B1 SER 28 HB3 -0.83 0.01 -0.18 -0.04 3.93 2.89 2d31B1 GLY 29 H 0.12 0.39 0.23 -0.55 8.43 8.62 2d31B1 GLY 29 HA2 0.07 -0.04 0.25 -0.51 4.01 3.78 2d31B1 GLY 29 HA3 0.09 0.03 0.29 -0.51 4.01 3.90 2d31B1 PHE 30 H -0.02 0.31 -0.14 -0.55 8.34 7.93 2d31B1 PHE 30 HA 0.08 0.33 0.62 -0.75 4.62 4.89 2d31B1 PHE 30 HB2 -0.40 0.07 -0.06 -0.04 3.15 2.71 2d31B1 PHE 30 HB3 -0.12 -0.09 -0.26 -0.04 3.06 2.56 2d31B1 PHE 30 HD2 -0.19 0.07 -0.36 -0.04 7.28 6.75 2d31B1 PHE 30 HE2 -0.04 0.04 -0.26 -0.04 7.38 7.08 2d31B1 PHE 30 HZ 0.01 -0.01 -0.20 -0.04 7.32 7.08 2d31B1 HIS 31 H 0.41 0.64 0.28 -0.55 8.41 9.19 2d31B1 HIS 31 HA 0.26 0.09 0.78 -0.75 4.63 5.00 2d31B1 HIS 31 HB2 0.14 -0.05 -0.37 -0.04 3.26 2.94 2d31B1 HIS 31 HB3 0.15 -0.05 -0.06 -0.04 3.20 3.19 2d31B1 HIS 31 HD2 0.05 0.12 0.01 -0.04 6.97 7.11 2d31B1 HIS 31 HE1 0.05 -0.05 0.01 -0.04 7.75 7.72 2d31B1 PRO 32 HA -0.49 0.12 0.34 -0.51 4.44 3.91 2d31B1 PRO 32 HB2 -0.08 -0.21 0.18 -0.04 2.28 2.14 2d31B1 PRO 32 HB3 -0.01 0.11 0.18 -0.04 2.02 2.26 2d31B1 PRO 32 HG2 0.05 -0.03 -0.02 -0.04 2.03 1.99 2d31B1 PRO 32 HG3 -0.01 0.05 0.11 -0.04 2.03 2.13 2d31B1 PRO 32 HD2 0.06 0.07 0.27 -0.04 3.68 4.04 2d31B1 PRO 32 HD3 0.12 0.21 0.40 -0.04 3.65 4.34 2d31B1 SER 33 H -0.31 0.12 0.14 -0.55 8.46 7.87 2d31B1 SER 33 HA -0.55 0.20 0.28 -0.75 4.49 3.67 2d31B1 SER 33 HB2 -0.79 0.02 0.11 -0.04 3.95 3.25 2d31B1 SER 33 HB3 -1.49 0.02 0.06 -0.04 3.93 2.48 2d31B1 ASP 34 H 0.02 0.02 -0.19 -0.55 8.40 7.71 2d31B1 ASP 34 HA 0.01 0.18 0.80 -0.75 4.63 4.85 2d31B1 ASP 34 HB2 -0.03 -0.04 0.05 -0.04 2.71 2.65 2d31B1 ASP 34 HB3 0.01 -0.02 0.02 -0.04 2.70 2.67 2d31B1 ILE 35 H 0.01 0.24 0.17 -0.55 8.25 8.12 2d31B1 ILE 35 HA 0.00 0.23 0.84 -0.75 4.18 4.49 2d31B1 ILE 35 HB -0.22 0.07 -0.57 -0.04 1.89 1.13 2d31B1 ILE 35 HG12 -0.35 -0.06 -0.30 -0.04 1.49 0.74 2d31B1 ILE 35 HG13 -0.29 0.20 -0.02 -0.04 1.21 1.06 2d31B1 ILE 35 HG23 -0.04 0.00 -0.12 -0.04 0.93 0.73 2d31B1 ILE 35 HD13 -1.32 -0.02 -0.20 -0.04 0.88 -0.71 2d31B1 GLU 36 H -0.08 0.66 0.33 -0.55 8.60 8.96 2d31B1 GLU 36 HA -0.07 0.14 0.89 -0.75 4.29 4.49 2d31B1 GLU 36 HB2 -0.04 -0.00 0.01 -0.04 2.09 2.01 2d31B1 GLU 36 HB3 -0.06 -0.05 0.15 -0.04 1.99 1.99 2d31B1 GLU 36 HG2 -0.07 0.04 -0.18 -0.04 2.34 2.09 2d31B1 GLU 36 HG3 -0.04 0.02 0.01 -0.04 2.34 2.29 2d31B1 VAL 37 H -0.20 0.25 0.14 -0.55 8.24 7.88 2d31B1 VAL 37 HA -0.28 0.23 1.09 -0.75 4.13 4.41 2d31B1 VAL 37 HB -1.21 -0.01 -0.03 -0.04 2.12 0.82 2d31B1 VAL 37 HG13 -0.83 -0.01 -0.27 -0.04 0.97 -0.18 2d31B1 VAL 37 HG23 -0.36 -0.02 -0.26 -0.04 0.95 0.28 2d31B1 ASP 38 H -0.19 0.78 0.27 -0.55 8.40 8.71 2d31B1 ASP 38 HA -0.10 0.16 0.93 -0.75 4.63 4.87 2d31B1 ASP 38 HB2 -0.07 0.09 0.06 -0.04 2.71 2.74 2d31B1 ASP 38 HB3 -0.05 0.01 -0.10 -0.04 2.70 2.52 2d31B1 LEU 39 H -0.04 0.26 0.18 -0.55 8.37 8.23 2d31B1 LEU 39 HA -0.04 0.23 0.94 -0.75 4.35 4.72 2d31B1 LEU 39 HB2 -0.00 0.05 0.06 -0.04 1.64 1.71 2d31B1 LEU 39 HB3 -0.01 0.00 -0.08 -0.04 1.64 1.50 2d31B1 LEU 39 HG 0.00 0.02 -0.20 -0.04 1.64 1.42 2d31B1 LEU 39 HD13 -0.10 0.03 -0.16 -0.04 0.93 0.66 2d31B1 LEU 39 HD23 -0.04 0.02 -0.29 -0.04 0.89 0.53 2d31B1 LEU 40 H 0.00 0.64 0.22 -0.55 8.37 8.69 2d31B1 LEU 40 HA -0.02 0.34 0.82 -0.75 4.35 4.73 2d31B1 LEU 40 HB2 0.00 -0.05 -0.20 -0.04 1.64 1.35 2d31B1 LEU 40 HB3 -0.02 -0.18 -0.34 -0.04 1.64 1.06 2d31B1 LEU 40 HG -0.02 0.14 -0.67 -0.04 1.64 1.05 2d31B1 LEU 40 HD13 -0.02 0.06 -0.57 -0.04 0.93 0.35 2d31B1 LEU 40 HD23 -0.01 -0.02 -0.27 -0.04 0.89 0.55 2d31B1 LYS 41 H -0.07 0.57 0.04 -0.55 8.42 8.41 2d31B1 LYS 41 HA -0.46 0.21 0.99 -0.75 4.32 4.30 2d31B1 LYS 41 HB2 -0.17 -0.03 0.00 -0.04 1.87 1.63 2d31B1 LYS 41 HB3 -0.13 0.03 0.15 -0.04 1.79 1.79 2d31B1 LYS 41 HG2 -0.35 0.02 -0.14 -0.04 1.46 0.95 2d31B1 LYS 41 HG3 -1.22 -0.01 -0.02 -0.04 1.46 0.17 2d31B1 LYS 41 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 2d31B1 LYS 41 HD3 -0.06 0.00 -0.01 -0.04 1.68 1.57 2d31B1 LYS 41 HE2 -0.07 -0.00 -0.04 -0.04 2.99 2.84 2d31B1 LYS 41 HE3 0.08 -0.02 -0.04 -0.04 2.99 2.97 2d31B1 ASN 42 H -0.15 0.56 0.06 -0.55 8.53 8.45 2d31B1 ASN 42 HA -0.04 -0.01 0.30 -0.75 4.76 4.25 2d31B1 ASN 42 HB2 -0.09 0.10 -0.21 -0.04 2.88 2.64 2d31B1 ASN 42 HB3 -0.04 0.01 0.24 -0.04 2.79 2.96 2d31B1 ASN 42 HD21 0.00 0.10 0.18 -0.04 7.03 7.27 2d31B1 ASN 42 HD22 -0.01 0.05 0.09 -0.04 7.74 7.83 2d31B1 GLY 43 H -0.04 0.02 -0.44 -0.55 8.43 7.43 2d31B1 GLY 43 HA2 -0.01 -0.01 0.17 -0.51 4.01 3.64 2d31B1 GLY 43 HA3 -0.02 0.19 0.37 -0.51 4.01 4.04 2d31B1 GLU 44 H -0.03 0.37 -0.29 -0.55 8.60 8.11 2d31B1 GLU 44 HA -0.02 0.10 0.68 -0.75 4.29 4.30 2d31B1 GLU 44 HB2 -0.02 0.05 0.07 -0.04 2.09 2.14 2d31B1 GLU 44 HB3 -0.02 0.14 -0.05 -0.04 1.99 2.03 2d31B1 GLU 44 HG2 -0.01 -0.00 0.00 -0.04 2.34 2.28 2d31B1 GLU 44 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.28 2d31B1 ARG 45 H -0.02 0.11 0.12 -0.55 8.46 8.12 2d31B1 ARG 45 HA -0.02 0.28 0.64 -0.75 4.34 4.49 2d31B1 ARG 45 HB2 -0.01 -0.05 0.03 -0.04 1.90 1.84 2d31B1 ARG 45 HB3 -0.01 0.08 0.03 -0.04 1.80 1.86 2d31B1 ARG 45 HG2 -0.02 0.01 -0.02 -0.04 1.67 1.59 2d31B1 ARG 45 HG3 -0.02 -0.04 0.06 -0.04 1.67 1.64 2d31B1 ARG 45 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.16 2d31B1 ARG 45 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 2d31B1 ILE 46 H -0.01 0.41 0.21 -0.55 8.25 8.31 2d31B1 ILE 46 HA 0.00 0.08 0.79 -0.75 4.18 4.30 2d31B1 ILE 46 HB 0.01 -0.00 -0.01 -0.04 1.89 1.84 2d31B1 ILE 46 HG12 0.03 0.11 -0.19 -0.04 1.49 1.40 2d31B1 ILE 46 HG13 0.02 -0.15 0.03 -0.04 1.21 1.07 2d31B1 ILE 46 HG23 0.02 0.03 -0.14 -0.04 0.93 0.80 2d31B1 ILE 46 HD13 0.06 0.00 -0.01 -0.04 0.88 0.89 2d31B1 GLU 47 H 0.01 0.10 0.09 -0.55 8.60 8.26 2d31B1 GLU 47 HA 0.02 0.12 0.40 -0.75 4.29 4.08 2d31B1 GLU 47 HB2 0.01 0.03 0.10 -0.04 2.09 2.19 2d31B1 GLU 47 HB3 0.01 -0.07 0.16 -0.04 1.99 2.05 2d31B1 GLU 47 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 2d31B1 GLU 47 HG3 0.01 -0.00 -0.11 -0.04 2.34 2.20 2d31B1 LYS 48 H 0.02 0.03 0.03 -0.55 8.42 7.95 2d31B1 LYS 48 HA 0.02 0.04 0.35 -0.75 4.32 3.98 2d31B1 LYS 48 HB2 0.03 -0.01 0.21 -0.04 1.87 2.06 2d31B1 LYS 48 HB3 0.03 0.03 0.10 -0.04 1.79 1.91 2d31B1 LYS 48 HG2 0.02 0.02 0.06 -0.04 1.46 1.52 2d31B1 LYS 48 HG3 0.02 0.03 0.04 -0.04 1.46 1.51 2d31B1 LYS 48 HD2 0.02 -0.16 0.16 -0.04 1.69 1.66 2d31B1 LYS 48 HD3 0.02 0.03 0.08 -0.04 1.68 1.77 2d31B1 LYS 48 HE2 0.01 0.01 0.05 -0.04 2.99 3.02 2d31B1 LYS 48 HE3 0.01 0.03 0.03 -0.04 2.99 3.03 2d31B1 VAL 49 H 0.01 0.30 0.38 -0.55 8.24 8.37 2d31B1 VAL 49 HA 0.00 0.11 0.81 -0.75 4.13 4.29 2d31B1 VAL 49 HB 0.03 -0.01 -0.44 -0.04 2.12 1.66 2d31B1 VAL 49 HG13 0.07 0.05 0.05 -0.04 0.97 1.09 2d31B1 VAL 49 HG23 0.04 0.01 -0.14 -0.04 0.95 0.82 2d31B1 GLU 50 H -0.14 0.23 0.27 -0.55 8.60 8.42 2d31B1 GLU 50 HA -0.21 0.16 1.01 -0.75 4.29 4.49 2d31B1 GLU 50 HB2 -0.34 0.10 0.23 -0.04 2.09 2.04 2d31B1 GLU 50 HB3 -0.16 -0.07 0.13 -0.04 1.99 1.85 2d31B1 GLU 50 HG2 -0.63 0.05 -0.06 -0.04 2.34 1.66 2d31B1 GLU 50 HG3 -0.13 0.01 0.04 -0.04 2.34 2.22 2d31B1 HIS 51 H -0.64 0.11 0.15 -0.55 8.41 7.49 2d31B1 HIS 51 HA -0.64 0.12 1.05 -0.75 4.63 4.41 2d31B1 HIS 51 HB2 -0.85 -0.16 -0.03 -0.04 3.26 2.18 2d31B1 HIS 51 HB3 -2.21 -0.04 0.01 -0.04 3.20 0.91 2d31B1 HIS 51 HD2 -0.21 -0.12 -0.74 -0.04 6.97 5.86 2d31B1 HIS 51 HE1 -0.07 -0.00 0.06 -0.04 7.75 7.69 2d31B1 SER 52 H -0.04 0.27 0.20 -0.55 8.46 8.34 2d31B1 SER 52 HA 0.02 0.13 0.74 -0.75 4.49 4.63 2d31B1 SER 52 HB2 0.19 0.06 0.21 -0.04 3.95 4.38 2d31B1 SER 52 HB3 0.15 -0.18 0.33 -0.04 3.93 4.19 2d31B1 ASP 53 H 0.10 0.36 0.25 -0.55 8.40 8.56 2d31B1 ASP 53 HA 0.20 0.06 0.49 -0.75 4.63 4.62 2d31B1 ASP 53 HB2 0.03 -0.05 -0.15 -0.04 2.71 2.50 2d31B1 ASP 53 HB3 0.04 0.07 0.01 -0.04 2.70 2.77 2d31B1 LEU 54 H 0.05 0.11 0.17 -0.55 8.37 8.16 2d31B1 LEU 54 HA 0.04 0.13 0.49 -0.75 4.35 4.25 2d31B1 LEU 54 HB2 0.04 -0.02 0.16 -0.04 1.64 1.77 2d31B1 LEU 54 HB3 0.04 -0.03 0.18 -0.04 1.64 1.79 2d31B1 LEU 54 HG 0.18 0.05 -0.09 -0.04 1.64 1.73 2d31B1 LEU 54 HD13 0.09 0.02 0.05 -0.04 0.93 1.05 2d31B1 LEU 54 HD23 -0.17 -0.01 0.02 -0.04 0.89 0.70 2d31B1 SER 55 H -0.20 0.50 0.49 -0.55 8.46 8.71 2d31B1 SER 55 HA -0.06 0.08 0.49 -0.75 4.49 4.25 2d31B1 SER 55 HB2 -0.17 0.05 -0.07 -0.04 3.95 3.72 2d31B1 SER 55 HB3 -0.62 -0.00 0.04 -0.04 3.93 3.30 2d31B1 PHE 56 H -0.48 0.26 0.23 -0.55 8.34 7.79 2d31B1 PHE 56 HA -0.23 0.12 0.95 -0.75 4.62 4.71 2d31B1 PHE 56 HB2 -0.56 0.26 -0.32 -0.04 3.15 2.49 2d31B1 PHE 56 HB3 -0.83 -0.10 -0.36 -0.04 3.06 1.73 2d31B1 PHE 56 HD2 -0.11 0.15 -0.26 -0.04 7.28 7.03 2d31B1 PHE 56 HE2 0.07 -0.00 -0.08 -0.04 7.38 7.32 2d31B1 PHE 56 HZ 0.28 -0.04 -0.05 -0.04 7.32 7.47 2d31B1 SER 57 H 0.18 0.52 0.22 -0.55 8.46 8.82 2d31B1 SER 57 HA 0.03 0.18 0.77 -0.75 4.49 4.71 2d31B1 SER 57 HB2 0.03 -0.19 0.20 -0.04 3.95 3.95 2d31B1 SER 57 HB3 0.09 0.00 0.06 -0.04 3.93 4.05 2d31B1 LYS 58 H -0.06 0.04 0.15 -0.55 8.42 8.00 2d31B1 LYS 58 HA -0.26 0.07 0.28 -0.75 4.32 3.66 2d31B1 LYS 58 HB2 -0.14 -0.01 0.02 -0.04 1.87 1.70 2d31B1 LYS 58 HB3 -0.14 0.02 0.08 -0.04 1.79 1.71 2d31B1 LYS 58 HG2 -0.06 -0.06 0.19 -0.04 1.46 1.50 2d31B1 LYS 58 HG3 -0.06 0.02 0.07 -0.04 1.46 1.45 2d31B1 LYS 58 HD2 -0.06 0.02 0.04 -0.04 1.69 1.64 2d31B1 LYS 58 HD3 -0.08 0.02 0.05 -0.04 1.68 1.62 2d31B1 LYS 58 HE2 -0.02 -0.04 0.08 -0.04 2.99 2.97 2d31B1 LYS 58 HE3 -0.03 0.01 0.04 -0.04 2.99 2.96 2d31B1 ASP 59 H -0.11 0.00 0.06 -0.55 8.40 7.80 2d31B1 ASP 59 HA -0.25 0.11 0.69 -0.75 4.63 4.43 2d31B1 ASP 59 HB2 -0.03 0.04 0.07 -0.04 2.71 2.75 2d31B1 ASP 59 HB3 -0.06 0.01 0.11 -0.04 2.70 2.71 2d31B1 TRP 60 H 0.06 0.10 0.03 -0.55 7.97 7.62 2d31B1 TRP 60 HA -0.14 0.25 -0.09 -0.75 4.62 3.89 2d31B1 TRP 60 HB2 -0.17 -0.03 0.09 -0.04 3.23 3.09 2d31B1 TRP 60 HB3 -0.27 -0.01 0.16 -0.04 3.23 3.08 2d31B1 TRP 60 HD1 -0.07 -0.03 0.06 -0.04 7.22 7.13 2d31B1 TRP 60 HE1 -0.03 -0.03 0.03 -0.04 10.20 10.12 2d31B1 TRP 60 HE3 -0.56 0.01 -0.05 -0.04 7.59 6.94 2d31B1 TRP 60 HZ2 0.01 -0.04 0.01 -0.04 7.44 7.37 2d31B1 TRP 60 HZ3 0.18 -0.02 -0.04 -0.04 7.13 7.21 2d31B1 TRP 60 HH2 0.06 -0.04 -0.01 -0.04 7.19 7.16 2d31B1 SER 61 H 0.00 0.59 -0.35 -0.55 8.46 8.16 2d31B1 SER 61 HA 0.08 0.20 0.48 -0.75 4.49 4.50 2d31B1 SER 61 HB2 0.06 -0.05 -0.32 -0.04 3.95 3.59 2d31B1 SER 61 HB3 0.07 0.00 -0.27 -0.04 3.93 3.69 2d31B1 PHE 62 H -0.09 0.65 0.23 -0.55 8.34 8.58 2d31B1 PHE 62 HA -0.10 0.17 0.86 -0.75 4.62 4.80 2d31B1 PHE 62 HB2 -1.37 0.14 0.10 -0.04 3.15 1.98 2d31B1 PHE 62 HB3 -0.55 -0.03 0.17 -0.04 3.06 2.62 2d31B1 PHE 62 HD2 -0.22 0.15 -0.01 -0.04 7.28 7.16 2d31B1 PHE 62 HE2 -0.34 -0.02 -0.05 -0.04 7.38 6.93 2d31B1 PHE 62 HZ -0.21 -0.02 -0.04 -0.04 7.32 7.01 2d31B1 TYR 63 H -0.11 0.66 0.48 -0.55 8.29 8.77 2d31B1 TYR 63 HA 0.33 0.15 0.66 -0.75 4.56 4.95 2d31B1 TYR 63 HB2 -0.01 0.06 0.19 -0.04 3.06 3.26 2d31B1 TYR 63 HB3 0.03 -0.06 -0.08 -0.04 2.98 2.83 2d31B1 TYR 63 HD2 0.15 0.01 -0.39 -0.04 7.15 6.88 2d31B1 TYR 63 HE2 0.08 0.01 -0.20 -0.04 6.85 6.69 2d31B1 LEU 64 H 0.42 0.81 0.42 -0.55 8.37 9.47 2d31B1 LEU 64 HA 0.32 0.14 0.70 -0.75 4.35 4.75 2d31B1 LEU 64 HB2 0.37 0.01 -0.13 -0.04 1.64 1.85 2d31B1 LEU 64 HB3 0.41 -0.04 -0.10 -0.04 1.64 1.88 2d31B1 LEU 64 HG 0.13 0.12 -0.11 -0.04 1.64 1.74 2d31B1 LEU 64 HD13 0.12 0.00 -0.09 -0.04 0.93 0.92 2d31B1 LEU 64 HD23 -0.06 -0.05 -0.10 -0.04 0.89 0.64 2d31B1 LEU 65 H 0.23 0.08 0.18 -0.55 8.37 8.32 2d31B1 LEU 65 HA 0.38 0.37 0.94 -0.75 4.35 5.28 2d31B1 LEU 65 HB2 0.40 0.04 0.01 -0.04 1.64 2.05 2d31B1 LEU 65 HB3 0.30 -0.08 0.13 -0.04 1.64 1.94 2d31B1 LEU 65 HG 0.41 0.02 -0.33 -0.04 1.64 1.69 2d31B1 LEU 65 HD13 0.19 0.07 -0.11 -0.04 0.93 1.03 2d31B1 LEU 65 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.85 2d31B1 TYR 66 H 0.43 0.42 0.26 -0.55 8.29 8.85 2d31B1 TYR 66 HA -0.08 0.12 0.93 -0.75 4.56 4.78 2d31B1 TYR 66 HB2 -0.00 -0.05 0.04 -0.04 3.06 3.01 2d31B1 TYR 66 HB3 -0.03 0.06 -0.06 -0.04 2.98 2.91 2d31B1 TYR 66 HD2 0.03 0.02 -0.15 -0.04 7.15 7.00 2d31B1 TYR 66 HE2 -0.08 0.03 -0.07 -0.04 6.85 6.69 2d31B1 TYR 67 H -0.22 0.55 0.30 -0.55 8.29 8.36 2d31B1 TYR 67 HA -0.02 0.15 0.66 -0.75 4.56 4.59 2d31B1 TYR 67 HB2 0.06 -0.06 0.09 -0.04 3.06 3.11 2d31B1 TYR 67 HB3 -0.03 0.09 0.03 -0.04 2.98 3.03 2d31B1 TYR 67 HD2 0.04 -0.04 -0.37 -0.04 7.15 6.73 2d31B1 TYR 67 HE2 -0.04 -0.05 -0.13 -0.04 6.85 6.59 2d31B1 THR 68 H 0.14 0.31 0.35 -0.55 8.28 8.53 2d31B1 THR 68 HA 0.16 0.18 0.91 -0.75 4.39 4.88 2d31B1 THR 68 HB -0.03 -0.11 -0.13 -0.04 4.32 4.00 2d31B1 THR 68 HG23 0.07 0.14 0.14 -0.04 1.22 1.53 2d31B1 GLU 69 H 0.11 0.16 0.21 -0.55 8.60 8.54 2d31B1 GLU 69 HA -0.50 0.27 1.04 -0.75 4.29 4.35 2d31B1 GLU 69 HB2 -0.12 -0.00 0.15 -0.04 2.09 2.07 2d31B1 GLU 69 HB3 -0.04 -0.03 0.17 -0.04 1.99 2.05 2d31B1 GLU 69 HG2 -0.17 -0.05 -0.11 -0.04 2.34 1.97 2d31B1 GLU 69 HG3 -0.52 0.11 0.15 -0.04 2.34 2.04 2d31B1 PHE 70 H -0.10 0.72 0.35 -0.55 8.34 8.76 2d31B1 PHE 70 HA -0.08 0.08 0.64 -0.75 4.62 4.51 2d31B1 PHE 70 HB2 -0.06 -0.00 -0.07 -0.04 3.15 2.97 2d31B1 PHE 70 HB3 -0.13 0.01 -0.58 -0.04 3.06 2.32 2d31B1 PHE 70 HD2 -0.64 0.07 -0.34 -0.04 7.28 6.33 2d31B1 PHE 70 HE2 -0.67 -0.00 -0.37 -0.04 7.38 6.29 2d31B1 PHE 70 HZ -0.72 0.01 -0.16 -0.04 7.32 6.41 2d31B1 THR 71 H -0.08 0.18 0.03 -0.55 8.28 7.87 2d31B1 THR 71 HA -0.57 0.40 0.92 -0.75 4.39 4.38 2d31B1 THR 71 HB -0.19 -0.03 -0.30 -0.04 4.32 3.77 2d31B1 THR 71 HG23 -0.05 -0.01 -0.03 -0.04 1.22 1.08 2d31B1 PRO 72 HA 0.09 0.02 0.42 -0.51 4.44 4.47 2d31B1 PRO 72 HB2 0.10 -0.05 -0.26 -0.04 2.28 2.03 2d31B1 PRO 72 HB3 0.27 0.03 -0.03 -0.04 2.02 2.25 2d31B1 PRO 72 HG2 -0.12 0.36 -0.02 -0.04 2.03 2.21 2d31B1 PRO 72 HG3 -0.14 -0.04 0.02 -0.04 2.03 1.83 2d31B1 PRO 72 HD2 -0.51 0.49 0.29 -0.04 3.68 3.90 2d31B1 PRO 72 HD3 -1.51 0.09 -0.07 -0.04 3.65 2.11 2d31B1 THR 73 H 0.23 0.29 0.25 -0.55 8.28 8.50 2d31B1 THR 73 HA 0.06 0.11 0.79 -0.75 4.39 4.60 2d31B1 THR 73 HB 0.06 0.12 -0.02 -0.04 4.32 4.44 2d31B1 THR 73 HG23 0.14 -0.03 0.05 -0.04 1.22 1.34 2d31B1 GLU 74 H 0.05 0.18 0.15 -0.55 8.60 8.43 2d31B1 GLU 74 HA 0.06 0.10 0.15 -0.75 4.29 3.84 2d31B1 GLU 74 HB2 0.03 -0.02 0.15 -0.04 2.09 2.20 2d31B1 GLU 74 HB3 0.03 0.03 0.03 -0.04 1.99 2.04 2d31B1 GLU 74 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 2d31B1 GLU 74 HG3 0.01 0.03 0.07 -0.04 2.34 2.42 2d31B1 LYS 75 H 0.07 -0.05 -0.42 -0.55 8.42 7.48 2d31B1 LYS 75 HA 0.04 0.22 0.77 -0.75 4.32 4.60 2d31B1 LYS 75 HB2 0.04 -0.07 -0.00 -0.04 1.87 1.79 2d31B1 LYS 75 HB3 0.04 0.01 -0.05 -0.04 1.79 1.75 2d31B1 LYS 75 HG2 0.02 0.00 0.03 -0.04 1.46 1.48 2d31B1 LYS 75 HG3 0.02 0.05 0.06 -0.04 1.46 1.55 2d31B1 LYS 75 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.61 2d31B1 LYS 75 HD3 0.02 0.01 -0.01 -0.04 1.68 1.65 2d31B1 LYS 75 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 2d31B1 LYS 75 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2d31B1 ASP 76 H 0.14 0.21 -0.02 -0.55 8.40 8.19 2d31B1 ASP 76 HA 0.05 0.07 0.47 -0.75 4.63 4.46 2d31B1 ASP 76 HB2 0.34 -0.03 0.17 -0.04 2.71 3.15 2d31B1 ASP 76 HB3 0.13 0.04 -0.06 -0.04 2.70 2.76 2d31B1 GLU 77 H -0.01 0.14 0.22 -0.55 8.60 8.41 2d31B1 GLU 77 HA 0.21 0.19 0.84 -0.75 4.29 4.79 2d31B1 GLU 77 HB2 0.01 -0.11 0.14 -0.04 2.09 2.10 2d31B1 GLU 77 HB3 0.07 0.02 0.00 -0.04 1.99 2.04 2d31B1 GLU 77 HG2 0.05 0.11 -0.13 -0.04 2.34 2.33 2d31B1 GLU 77 HG3 0.03 -0.00 0.02 -0.04 2.34 2.34 2d31B1 TYR 78 H 0.47 0.29 0.22 -0.55 8.29 8.71 2d31B1 TYR 78 HA 0.09 0.31 1.06 -0.75 4.56 5.26 2d31B1 TYR 78 HB2 0.54 -0.01 0.04 -0.04 3.06 3.59 2d31B1 TYR 78 HB3 -0.05 0.04 -0.02 -0.04 2.98 2.91 2d31B1 TYR 78 HD2 0.13 0.05 -0.23 -0.04 7.15 7.06 2d31B1 TYR 78 HE2 0.16 -0.01 -0.13 -0.04 6.85 6.82 2d31B1 ALA 79 H 0.12 0.61 0.35 -0.55 8.40 8.94 2d31B1 ALA 79 HA 0.17 0.08 0.86 -0.75 4.34 4.69 2d31B1 ALA 79 HB3 0.07 0.01 -0.28 -0.04 1.41 1.16 2d31B1 CYS 80 H 0.06 0.83 0.24 -0.55 8.50 9.08 2d31B1 CYS 80 HA -0.03 0.22 1.01 -0.75 4.58 5.03 2d31B1 CYS 80 HB2 -0.00 -0.03 -0.07 -0.04 2.97 2.83 2d31B1 CYS 80 HB3 0.01 -0.02 0.08 -0.04 2.97 3.00 2d31B1 ARG 81 H -0.06 1.01 0.24 -0.55 8.46 9.09 2d31B1 ARG 81 HA -0.04 0.39 1.04 -0.75 4.34 4.98 2d31B1 ARG 81 HB2 -0.03 -0.07 -0.22 -0.04 1.90 1.55 2d31B1 ARG 81 HB3 -0.05 -0.08 0.01 -0.04 1.80 1.64 2d31B1 ARG 81 HG2 -0.04 -0.00 -0.38 -0.04 1.67 1.20 2d31B1 ARG 81 HG3 -0.03 0.07 -0.32 -0.04 1.67 1.35 2d31B1 ARG 81 HD2 -0.02 0.03 -0.16 -0.04 3.22 3.03 2d31B1 ARG 81 HD3 -0.02 -0.02 -0.17 -0.04 3.22 2.97 2d31B1 VAL 82 H -0.07 0.57 0.22 -0.55 8.24 8.42 2d31B1 VAL 82 HA -0.16 0.21 1.06 -0.75 4.13 4.48 2d31B1 VAL 82 HB -0.18 -0.06 -0.07 -0.04 2.12 1.77 2d31B1 VAL 82 HG13 -0.08 -0.00 0.03 -0.04 0.97 0.88 2d31B1 VAL 82 HG23 -0.21 -0.01 -0.26 -0.04 0.95 0.43 2d31B1 ASN 83 H -0.11 0.88 0.40 -0.55 8.53 9.15 2d31B1 ASN 83 HA -0.03 0.14 0.94 -0.75 4.76 5.06 2d31B1 ASN 83 HB2 -0.04 -0.01 -0.06 -0.04 2.88 2.72 2d31B1 ASN 83 HB3 -0.04 -0.07 0.06 -0.04 2.79 2.70 2d31B1 ASN 83 HD21 -0.02 0.08 -0.08 -0.04 7.03 6.96 2d31B1 ASN 83 HD22 -0.03 -0.07 -0.08 -0.04 7.74 7.53 2d31B1 HIS 84 H 0.04 0.33 0.19 -0.55 8.41 8.42 2d31B1 HIS 84 HA -0.07 0.23 0.76 -0.75 4.63 4.80 2d31B1 HIS 84 HB2 -0.13 0.02 -0.18 -0.04 3.26 2.93 2d31B1 HIS 84 HB3 -0.04 -0.05 -0.01 -0.04 3.20 3.06 2d31B1 HIS 84 HD2 -0.02 0.65 0.29 -0.04 6.97 7.84 2d31B1 HIS 84 HE1 0.19 0.18 -0.20 -0.04 7.75 7.88 2d31B1 VAL 85 H -0.69 0.26 0.13 -0.55 8.24 7.39 2d31B1 VAL 85 HA -0.12 0.14 0.49 -0.75 4.13 3.88 2d31B1 VAL 85 HB -0.20 -0.01 0.09 -0.04 2.12 1.97 2d31B1 VAL 85 HG13 -0.45 0.02 -0.02 -0.04 0.97 0.47 2d31B1 VAL 85 HG23 -0.09 0.01 0.02 -0.04 0.95 0.85 2d31B1 THR 86 H -0.23 0.04 -0.29 -0.55 8.28 7.25 2d31B1 THR 86 HA -0.03 0.12 0.24 -0.75 4.39 3.97 2d31B1 THR 86 HB 0.14 -0.00 -0.07 -0.04 4.32 4.34 2d31B1 THR 86 HG23 0.07 -0.01 -0.05 -0.04 1.22 1.19 2d31B1 LEU 87 H -0.02 0.31 -0.70 -0.55 8.37 7.42 2d31B1 LEU 87 HA 0.01 0.08 0.91 -0.75 4.35 4.60 2d31B1 LEU 87 HB2 0.01 -0.04 0.05 -0.04 1.64 1.63 2d31B1 LEU 87 HB3 0.03 0.03 -0.30 -0.04 1.64 1.36 2d31B1 LEU 87 HG 0.01 0.40 0.04 -0.04 1.64 2.05 2d31B1 LEU 87 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 2d31B1 LEU 87 HD23 0.04 0.00 0.05 -0.04 0.89 0.94 2d31B1 SER 88 H 0.00 0.13 0.12 -0.55 8.46 8.17 2d31B1 SER 88 HA -0.01 0.06 0.30 -0.75 4.49 4.09 2d31B1 SER 88 HB2 -0.00 0.01 0.01 -0.04 3.95 3.93 2d31B1 SER 88 HB3 -0.00 0.01 0.08 -0.04 3.93 3.97 2d31B1 GLN 89 H -0.00 0.05 -0.20 -0.55 8.47 7.77 2d31B1 GLN 89 HA -0.01 0.20 0.73 -0.75 4.36 4.53 2d31B1 GLN 89 HB2 -0.00 0.04 0.01 -0.04 2.15 2.16 2d31B1 GLN 89 HB3 -0.00 -0.09 -0.05 -0.04 2.02 1.84 2d31B1 GLN 89 HG2 -0.00 0.18 -0.37 -0.04 2.40 2.17 2d31B1 GLN 89 HG3 0.00 -0.03 -0.08 -0.04 2.39 2.24 2d31B1 GLN 89 HE21 0.01 -0.00 0.01 -0.04 6.97 6.95 2d31B1 GLN 89 HE22 0.00 -0.07 0.04 -0.04 7.69 7.63 2d31B1 PRO 90 HA -0.02 0.08 0.69 -0.51 4.44 4.69 2d31B1 PRO 90 HB2 -0.02 -0.03 -0.04 -0.04 2.28 2.15 2d31B1 PRO 90 HB3 -0.03 0.02 -0.09 -0.04 2.02 1.87 2d31B1 PRO 90 HG2 -0.02 0.01 0.03 -0.04 2.03 2.01 2d31B1 PRO 90 HG3 -0.02 0.05 0.02 -0.04 2.03 2.04 2d31B1 PRO 90 HD2 -0.01 0.05 0.17 -0.04 3.68 3.86 2d31B1 PRO 90 HD3 -0.01 0.20 0.20 -0.04 3.65 4.00 2d31B1 LYS 91 H -0.02 0.28 0.30 -0.55 8.42 8.42 2d31B1 LYS 91 HA -0.00 0.03 0.46 -0.75 4.32 4.05 2d31B1 LYS 91 HB2 -0.01 0.05 0.21 -0.04 1.87 2.08 2d31B1 LYS 91 HB3 -0.01 -0.06 0.00 -0.04 1.79 1.69 2d31B1 LYS 91 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 2d31B1 LYS 91 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 2d31B1 LYS 91 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2d31B1 LYS 91 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 2d31B1 LYS 91 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 2d31B1 LYS 91 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 2d31B1 ILE 92 H 0.00 0.18 0.14 -0.55 8.25 8.02 2d31B1 ILE 92 HA -0.00 0.34 1.11 -0.75 4.18 4.87 2d31B1 ILE 92 HB 0.01 -0.04 0.14 -0.04 1.89 1.96 2d31B1 ILE 92 HG12 -0.01 -0.01 -0.23 -0.04 1.49 1.20 2d31B1 ILE 92 HG13 -0.01 0.13 -0.10 -0.04 1.21 1.19 2d31B1 ILE 92 HG23 0.01 -0.03 -0.26 -0.04 0.93 0.61 2d31B1 ILE 92 HD13 -0.00 -0.01 -0.04 -0.04 0.88 0.79 2d31B1 VAL 93 H 0.02 0.56 0.20 -0.55 8.24 8.46 2d31B1 VAL 93 HA 0.04 0.14 1.01 -0.75 4.13 4.57 2d31B1 VAL 93 HB 0.04 0.01 -0.01 -0.04 2.12 2.12 2d31B1 VAL 93 HG13 0.04 -0.00 0.03 -0.04 0.97 1.00 2d31B1 VAL 93 HG23 0.08 0.02 -0.07 -0.04 0.95 0.93 2d31B1 LYS 94 H 0.06 0.17 0.18 -0.55 8.42 8.27 2d31B1 LYS 94 HA 0.13 0.02 0.63 -0.75 4.32 4.35 2d31B1 LYS 94 HB2 0.06 -0.01 0.09 -0.04 1.87 1.97 2d31B1 LYS 94 HB3 0.09 0.06 -0.06 -0.04 1.79 1.85 2d31B1 LYS 94 HG2 0.08 -0.00 -0.10 -0.04 1.46 1.40 2d31B1 LYS 94 HG3 0.06 0.01 -0.10 -0.04 1.46 1.38 2d31B1 LYS 94 HD2 0.04 0.01 -0.04 -0.04 1.69 1.67 2d31B1 LYS 94 HD3 0.04 -0.01 -0.06 -0.04 1.68 1.61 2d31B1 LYS 94 HE2 0.02 0.03 -0.00 -0.04 2.99 3.00 2d31B1 LYS 94 HE3 0.04 -0.02 0.04 -0.04 2.99 3.01 2d31B1 TRP 95 H 0.34 0.71 0.37 -0.55 7.97 8.84 2d31B1 TRP 95 HA 0.06 0.11 0.42 -0.75 4.62 4.45 2d31B1 TRP 95 HB2 0.03 -0.04 -0.16 -0.04 3.23 3.02 2d31B1 TRP 95 HB3 0.09 0.05 0.07 -0.04 3.23 3.41 2d31B1 TRP 95 HD1 0.06 0.22 -0.52 -0.04 7.22 6.95 2d31B1 TRP 95 HE1 0.09 -0.08 -0.03 -0.04 10.20 10.14 2d31B1 TRP 95 HE3 0.16 -0.05 -0.01 -0.04 7.59 7.65 2d31B1 TRP 95 HZ2 0.14 0.02 -0.01 -0.04 7.44 7.55 2d31B1 TRP 95 HZ3 0.13 0.02 -0.08 -0.04 7.13 7.16 2d31B1 TRP 95 HH2 0.13 -0.02 -0.07 -0.04 7.19 7.18 2d31B1 ASP 96 H -0.00 0.26 0.26 -0.55 8.40 8.38 2d31B1 ASP 96 HA -0.34 0.10 0.77 -0.75 4.63 4.41 2d31B1 ASP 96 HB2 -0.06 0.11 0.11 -0.04 2.71 2.82 2d31B1 ASP 96 HB3 -0.06 -0.02 0.16 -0.04 2.70 2.73 2d31B1 ARG 97 H -0.50 0.19 0.18 -0.55 8.46 7.78 2d31B1 ARG 97 HA -0.81 0.09 0.30 -0.75 4.34 3.17 2d31B1 ARG 97 HB2 -0.74 0.06 0.07 -0.04 1.90 1.24 2d31B1 ARG 97 HB3 -0.32 -0.01 0.13 -0.04 1.80 1.55 2d31B1 ARG 97 HG2 -0.09 0.04 -0.21 -0.04 1.67 1.37 2d31B1 ARG 97 HG3 -0.08 -0.03 0.02 -0.04 1.67 1.55 2d31B1 ARG 97 HD2 -0.12 0.00 -0.03 -0.04 3.22 3.03 2d31B1 ARG 97 HD3 -0.04 0.04 -0.06 -0.04 3.22 3.12 2d31B1 ASP 98 H -0.15 0.05 -0.10 -0.55 8.40 7.65 2d31B1 ASP 98 HA -0.01 0.23 0.80 -0.75 4.63 4.89 2d31B1 ASP 98 HB2 -0.05 -0.03 0.05 -0.04 2.71 2.64 2d31B1 ASP 98 HB3 -0.02 0.05 0.17 -0.04 2.70 2.86 2d31B1 MET 99 H -0.04 0.25 -0.64 -0.55 8.47 7.50 2d31B1 MET 99 HA 0.03 0.18 0.56 -0.75 4.52 4.54 2d31B1 MET 99 HB2 -0.02 -0.14 -0.21 -0.04 2.15 1.74 2d31B1 MET 99 HB3 0.02 0.07 0.10 -0.04 2.03 2.18 2d31B1 MET 99 HG2 0.04 -0.00 0.06 -0.04 2.63 2.68 2d31B1 MET 99 HG3 0.04 0.04 0.06 -0.04 2.56 2.66 2d31B1 MET 99 HE3 0.02 -0.00 0.01 -0.04 2.10 2.09