============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 14 1.000 7.189 7.692 -5.603 -99.200 -91.000 HIS 16 0.900 -2.757 9.430 -2.899 -99.200 -91.000 PHE 27 1.000 -0.035 5.808 0.988 -99.200 -91.000 TRP 44 1.040 -6.262 3.137 -8.172 -99.200 -91.000 TRP6 44 1.020 -5.880 5.047 -6.861 -99.200 -91.000 TYR 46 0.840 -9.425 -1.871 1.504 -99.200 -91.000 HIS 49 0.900 -0.571 4.182 8.262 -99.200 -91.000 TRP 57 1.040 -10.510 0.741 -2.030 -99.200 -91.000 TRP6 57 1.020 -9.828 -1.314 -2.939 -99.200 -91.000 PHE 58 1.000 -2.758 0.551 -0.711 -99.200 -91.000 TYR 62 0.840 0.852 7.669 -5.564 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spkA20 GLY 1 HA2 -0.00 -0.01 0.14 -0.51 4.01 3.62 1spkA20 GLY 1 HA3 -0.00 -0.06 0.07 -0.51 4.01 3.50 1spkA20 SER 2 H -0.00 0.26 -0.11 -0.55 8.46 8.07 1spkA20 SER 2 HA -0.00 0.05 0.62 -0.75 4.49 4.40 1spkA20 SER 2 HB2 0.00 -0.04 0.05 -0.04 3.95 3.91 1spkA20 SER 2 HB3 -0.00 0.10 -0.19 -0.04 3.93 3.80 1spkA20 SER 3 H -0.00 0.10 -0.00 -0.55 8.46 8.01 1spkA20 SER 3 HA 0.00 -0.07 0.38 -0.75 4.49 4.04 1spkA20 SER 3 HB2 0.00 0.14 -0.19 -0.04 3.95 3.87 1spkA20 SER 3 HB3 0.00 0.00 0.08 -0.04 3.93 3.97 1spkA20 GLY 4 H 0.00 0.02 -0.02 -0.55 8.43 7.88 1spkA20 GLY 4 HA2 0.00 -0.06 0.35 -0.51 4.01 3.79 1spkA20 GLY 4 HA3 0.00 0.24 0.72 -0.51 4.01 4.46 1spkA20 SER 5 H 0.00 0.16 0.06 -0.55 8.46 8.14 1spkA20 SER 5 HA 0.00 0.26 0.94 -0.75 4.49 4.94 1spkA20 SER 5 HB2 -0.00 -0.07 0.00 -0.04 3.95 3.85 1spkA20 SER 5 HB3 -0.00 -0.02 0.07 -0.04 3.93 3.94 1spkA20 SER 6 H 0.00 0.31 -0.06 -0.55 8.46 8.17 1spkA20 SER 6 HA 0.01 0.12 0.96 -0.75 4.49 4.83 1spkA20 SER 6 HB2 0.01 0.03 0.03 -0.04 3.95 3.98 1spkA20 SER 6 HB3 0.01 -0.03 -0.13 -0.04 3.93 3.73 1spkA20 GLY 7 H 0.00 0.01 -0.03 -0.55 8.43 7.86 1spkA20 GLY 7 HA2 0.00 0.21 0.26 -0.51 4.01 3.97 1spkA20 GLY 7 HA3 -0.00 0.14 0.64 -0.51 4.01 4.27 1spkA20 GLN 8 H 0.00 0.02 0.10 -0.55 8.47 8.05 1spkA20 GLN 8 HA -0.01 0.07 0.38 -0.75 4.36 4.04 1spkA20 GLN 8 HB2 0.00 -0.03 0.12 -0.04 2.15 2.21 1spkA20 GLN 8 HB3 -0.01 0.07 -0.05 -0.04 2.02 1.99 1spkA20 GLN 8 HG2 -0.01 -0.01 0.04 -0.04 2.40 2.39 1spkA20 GLN 8 HG3 -0.00 0.03 0.04 -0.04 2.39 2.41 1spkA20 GLN 8 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 1spkA20 GLN 8 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 1spkA20 LYS 9 H -0.03 0.13 0.24 -0.55 8.42 8.20 1spkA20 LYS 9 HA -0.06 0.30 1.12 -0.75 4.32 4.92 1spkA20 LYS 9 HB2 -0.05 -0.08 0.09 -0.04 1.87 1.80 1spkA20 LYS 9 HB3 -0.07 0.03 0.03 -0.04 1.79 1.74 1spkA20 LYS 9 HG2 -0.04 0.17 -0.27 -0.04 1.46 1.28 1spkA20 LYS 9 HG3 -0.03 -0.01 -0.06 -0.04 1.46 1.31 1spkA20 LYS 9 HD2 -0.06 -0.03 -0.09 -0.04 1.69 1.47 1spkA20 LYS 9 HD3 -0.05 0.00 -0.11 -0.04 1.68 1.48 1spkA20 LYS 9 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.86 1spkA20 LYS 9 HE3 -0.03 0.05 -0.04 -0.04 2.99 2.93 1spkA20 VAL 10 H -0.12 0.53 0.34 -0.55 8.24 8.44 1spkA20 VAL 10 HA -0.10 0.20 1.10 -0.75 4.13 4.57 1spkA20 VAL 10 HB -0.16 -0.01 -0.07 -0.04 2.12 1.83 1spkA20 VAL 10 HG13 -0.04 -0.01 -0.32 -0.04 0.97 0.56 1spkA20 VAL 10 HG23 -0.20 -0.00 -0.12 -0.04 0.95 0.59 1spkA20 LYS 11 H -0.14 0.51 0.27 -0.55 8.42 8.51 1spkA20 LYS 11 HA -0.19 0.34 1.10 -0.75 4.32 4.82 1spkA20 LYS 11 HB2 -0.11 0.04 -0.05 -0.04 1.87 1.71 1spkA20 LYS 11 HB3 -0.11 -0.06 0.02 -0.04 1.79 1.60 1spkA20 LYS 11 HG2 -0.13 -0.05 -0.49 -0.04 1.46 0.75 1spkA20 LYS 11 HG3 -0.10 0.07 -0.06 -0.04 1.46 1.32 1spkA20 LYS 11 HD2 -0.08 -0.06 -0.06 -0.04 1.69 1.45 1spkA20 LYS 11 HD3 -0.08 -0.03 -0.08 -0.04 1.68 1.45 1spkA20 LYS 11 HE2 -0.06 -0.06 0.05 -0.04 2.99 2.88 1spkA20 LYS 11 HE3 -0.07 0.33 0.08 -0.04 2.99 3.29 1spkA20 THR 12 H -0.20 0.45 0.12 -0.55 8.28 8.11 1spkA20 THR 12 HA -0.19 0.27 0.72 -0.75 4.39 4.44 1spkA20 THR 12 HB 0.28 0.20 0.01 -0.04 4.32 4.76 1spkA20 THR 12 HG23 -0.80 -0.03 -0.15 -0.04 1.22 0.20 1spkA20 ILE 13 H -0.30 0.32 0.10 -0.55 8.25 7.82 1spkA20 ILE 13 HA -0.28 0.15 0.78 -0.75 4.18 4.07 1spkA20 ILE 13 HB -0.72 -0.02 0.09 -0.04 1.89 1.19 1spkA20 ILE 13 HG12 -0.53 0.02 -0.11 -0.04 1.49 0.83 1spkA20 ILE 13 HG13 -2.35 -0.01 -0.19 -0.04 1.21 -1.38 1spkA20 ILE 13 HG23 -0.25 0.02 -0.16 -0.04 0.93 0.50 1spkA20 ILE 13 HD13 -0.35 0.00 -0.05 -0.04 0.88 0.44 1spkA20 PHE 14 H -0.12 0.20 0.01 -0.55 8.34 7.88 1spkA20 PHE 14 HA -0.10 0.19 0.76 -0.75 4.62 4.72 1spkA20 PHE 14 HB2 -0.57 -0.03 -0.01 -0.04 3.15 2.50 1spkA20 PHE 14 HB3 -0.34 0.08 0.04 -0.04 3.06 2.80 1spkA20 PHE 14 HD2 -0.19 0.03 0.03 -0.04 7.28 7.11 1spkA20 PHE 14 HE2 -0.04 0.01 -0.03 -0.04 7.38 7.28 1spkA20 PHE 14 HZ -0.04 -0.02 -0.04 -0.04 7.32 7.19 1spkA20 PRO 15 HA -0.03 0.06 0.60 -0.51 4.44 4.55 1spkA20 PRO 15 HB2 -0.02 0.04 0.03 -0.04 2.28 2.28 1spkA20 PRO 15 HB3 -0.00 -0.07 0.16 -0.04 2.02 2.07 1spkA20 PRO 15 HG2 0.00 0.06 0.11 -0.04 2.03 2.16 1spkA20 PRO 15 HG3 0.02 0.05 0.11 -0.04 2.03 2.17 1spkA20 PRO 15 HD2 0.04 0.13 0.24 -0.04 3.68 4.05 1spkA20 PRO 15 HD3 0.10 0.18 0.22 -0.04 3.65 4.10 1spkA20 HIS 16 H -0.32 0.39 0.14 -0.55 8.41 8.07 1spkA20 HIS 16 HA -0.03 0.05 0.54 -0.75 4.63 4.43 1spkA20 HIS 16 HB2 0.23 0.16 -0.17 -0.04 3.26 3.44 1spkA20 HIS 16 HB3 -0.25 -0.03 -0.00 -0.04 3.20 2.88 1spkA20 HIS 16 HD2 0.25 -0.03 -0.08 -0.04 6.97 7.07 1spkA20 HIS 16 HE1 0.24 -0.03 -0.02 -0.04 7.75 7.90 1spkA20 THR 17 H -0.21 0.16 0.12 -0.55 8.28 7.80 1spkA20 THR 17 HA -0.18 0.05 0.96 -0.75 4.39 4.46 1spkA20 THR 17 HB -0.10 0.03 0.06 -0.04 4.32 4.28 1spkA20 THR 17 HG23 -0.05 -0.02 -0.06 -0.04 1.22 1.06 1spkA20 ALA 18 H -0.04 0.06 0.07 -0.55 8.40 7.93 1spkA20 ALA 18 HA -0.05 0.04 0.46 -0.75 4.34 4.04 1spkA20 ALA 18 HB3 0.08 0.02 -0.31 -0.04 1.41 1.16 1spkA20 GLY 19 H -0.01 -0.01 -0.02 -0.55 8.43 7.84 1spkA20 GLY 19 HA2 -0.01 0.01 0.25 -0.51 4.01 3.75 1spkA20 GLY 19 HA3 -0.01 -0.02 0.34 -0.51 4.01 3.80 1spkA20 ASN 20 H 0.00 0.07 0.19 -0.55 8.53 8.25 1spkA20 ASN 20 HA 0.01 0.01 0.31 -0.75 4.76 4.34 1spkA20 ASN 20 HB2 0.01 -0.01 0.20 -0.04 2.88 3.03 1spkA20 ASN 20 HB3 0.01 -0.01 0.03 -0.04 2.79 2.79 1spkA20 ASN 20 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.95 1spkA20 ASN 20 HD22 0.01 -0.00 0.00 -0.04 7.74 7.70 1spkA20 ASN 21 H 0.02 0.18 -0.14 -0.55 8.53 8.04 1spkA20 ASN 21 HA 0.02 -0.04 0.36 -0.75 4.76 4.36 1spkA20 ASN 21 HB2 0.04 0.24 0.13 -0.04 2.88 3.24 1spkA20 ASN 21 HB3 0.06 -0.19 -0.03 -0.04 2.79 2.59 1spkA20 ASN 21 HD21 0.01 0.02 0.04 -0.04 7.03 7.05 1spkA20 ASN 21 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 1spkA20 LYS 22 H 0.04 0.04 0.22 -0.55 8.42 8.17 1spkA20 LYS 22 HA 0.06 0.29 0.85 -0.75 4.32 4.77 1spkA20 LYS 22 HB2 0.04 -0.05 0.12 -0.04 1.87 1.94 1spkA20 LYS 22 HB3 0.05 -0.02 0.13 -0.04 1.79 1.91 1spkA20 LYS 22 HG2 0.04 0.20 -0.08 -0.04 1.46 1.58 1spkA20 LYS 22 HG3 0.03 -0.03 0.01 -0.04 1.46 1.43 1spkA20 LYS 22 HD2 0.05 -0.01 0.10 -0.04 1.69 1.79 1spkA20 LYS 22 HD3 0.04 -0.00 0.03 -0.04 1.68 1.70 1spkA20 LYS 22 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 1spkA20 LYS 22 HE3 0.03 -0.02 0.03 -0.04 2.99 2.99 1spkA20 THR 23 H 0.08 -0.10 0.00 -0.55 8.28 7.71 1spkA20 THR 23 HA 0.20 0.21 0.78 -0.75 4.39 4.82 1spkA20 THR 23 HB 0.06 0.02 0.03 -0.04 4.32 4.39 1spkA20 THR 23 HG23 0.02 0.00 -0.03 -0.04 1.22 1.18 1spkA20 LEU 24 H 0.14 -0.05 0.00 -0.55 8.37 7.92 1spkA20 LEU 24 HA 0.38 0.12 0.73 -0.75 4.35 4.82 1spkA20 LEU 24 HB2 0.23 -0.01 0.02 -0.04 1.64 1.84 1spkA20 LEU 24 HB3 0.53 0.14 0.16 -0.04 1.64 2.43 1spkA20 LEU 24 HG 0.09 -0.18 0.06 -0.04 1.64 1.57 1spkA20 LEU 24 HD13 0.24 0.01 0.02 -0.04 0.93 1.16 1spkA20 LEU 24 HD23 0.03 0.08 -0.05 -0.04 0.89 0.90 1spkA20 LEU 25 H 0.49 0.36 0.06 -0.55 8.37 8.73 1spkA20 LEU 25 HA 0.21 0.22 0.54 -0.75 4.35 4.57 1spkA20 LEU 25 HB2 0.33 -0.13 -0.19 -0.04 1.64 1.61 1spkA20 LEU 25 HB3 0.61 0.05 -0.22 -0.04 1.64 2.04 1spkA20 LEU 25 HG 0.15 -0.06 -0.03 -0.04 1.64 1.66 1spkA20 LEU 25 HD13 0.38 0.03 -0.15 -0.04 0.93 1.14 1spkA20 LEU 25 HD23 0.11 0.06 -0.29 -0.04 0.89 0.73 1spkA20 SER 26 H 0.26 0.21 0.08 -0.55 8.46 8.45 1spkA20 SER 26 HA 0.01 0.32 1.13 -0.75 4.49 5.20 1spkA20 SER 26 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.00 1spkA20 SER 26 HB3 0.04 -0.02 -0.02 -0.04 3.93 3.89 1spkA20 PHE 27 H -0.36 0.54 0.17 -0.55 8.34 8.14 1spkA20 PHE 27 HA 0.26 0.09 0.62 -0.75 4.62 4.84 1spkA20 PHE 27 HB2 0.00 0.02 -0.06 -0.04 3.15 3.08 1spkA20 PHE 27 HB3 0.15 0.03 -0.26 -0.04 3.06 2.95 1spkA20 PHE 27 HD2 0.09 -0.09 -0.47 -0.04 7.28 6.77 1spkA20 PHE 27 HE2 0.23 0.09 -0.11 -0.04 7.38 7.54 1spkA20 PHE 27 HZ 0.32 -0.02 -0.10 -0.04 7.32 7.48 1spkA20 ALA 28 H 0.26 0.18 0.13 -0.55 8.40 8.43 1spkA20 ALA 28 HA 0.04 0.11 0.94 -0.75 4.34 4.68 1spkA20 ALA 28 HB3 0.06 0.03 -0.01 -0.04 1.41 1.44 1spkA20 GLN 29 H 0.06 0.08 -0.04 -0.55 8.47 8.02 1spkA20 GLN 29 HA 0.06 0.05 0.01 -0.75 4.36 3.72 1spkA20 GLN 29 HB2 0.04 -0.07 -0.24 -0.04 2.15 1.84 1spkA20 GLN 29 HB3 0.03 -0.04 0.01 -0.04 2.02 1.98 1spkA20 GLN 29 HG2 -0.04 0.14 -0.30 -0.04 2.40 2.16 1spkA20 GLN 29 HG3 -0.07 0.05 -0.48 -0.04 2.39 1.85 1spkA20 GLN 29 HE21 0.03 0.35 0.03 -0.04 6.97 7.33 1spkA20 GLN 29 HE22 0.03 -0.07 0.00 -0.04 7.69 7.61 1spkA20 GLY 30 H -0.03 0.50 0.25 -0.55 8.43 8.60 1spkA20 GLY 30 HA2 -0.05 0.00 0.38 -0.51 4.01 3.83 1spkA20 GLY 30 HA3 -0.02 0.12 0.82 -0.51 4.01 4.42 1spkA20 ASP 31 H 0.02 0.73 -0.07 -0.55 8.40 8.54 1spkA20 ASP 31 HA -0.05 0.03 0.38 -0.75 4.63 4.24 1spkA20 ASP 31 HB2 0.05 0.01 0.10 -0.04 2.71 2.82 1spkA20 ASP 31 HB3 -0.29 -0.01 0.03 -0.04 2.70 2.38 1spkA20 VAL 32 H -0.19 0.11 0.26 -0.55 8.24 7.88 1spkA20 VAL 32 HA -0.20 0.36 1.16 -0.75 4.13 4.69 1spkA20 VAL 32 HB -0.11 -0.06 0.17 -0.04 2.12 2.08 1spkA20 VAL 32 HG13 -0.10 0.01 -0.07 -0.04 0.97 0.77 1spkA20 VAL 32 HG23 -0.09 0.04 -0.12 -0.04 0.95 0.75 1spkA20 LEU 33 H -0.26 0.57 0.32 -0.55 8.37 8.46 1spkA20 LEU 33 HA -0.21 0.29 1.11 -0.75 4.35 4.79 1spkA20 LEU 33 HB2 -0.39 -0.03 -0.17 -0.04 1.64 1.01 1spkA20 LEU 33 HB3 -0.21 -0.00 -0.28 -0.04 1.64 1.10 1spkA20 LEU 33 HG -0.50 -0.04 -0.44 -0.04 1.64 0.63 1spkA20 LEU 33 HD13 -1.18 -0.00 -0.28 -0.04 0.93 -0.57 1spkA20 LEU 33 HD23 -0.39 -0.01 -0.26 -0.04 0.89 0.19 1spkA20 THR 34 H -0.08 0.81 0.36 -0.55 8.28 8.82 1spkA20 THR 34 HA -0.05 0.20 0.91 -0.75 4.39 4.70 1spkA20 THR 34 HB -0.04 -0.08 0.14 -0.04 4.32 4.31 1spkA20 THR 34 HG23 -0.02 0.05 -0.02 -0.04 1.22 1.19 1spkA20 LEU 35 H -0.01 0.62 0.22 -0.55 8.37 8.65 1spkA20 LEU 35 HA 0.04 0.10 0.61 -0.75 4.35 4.34 1spkA20 LEU 35 HB2 0.02 -0.00 0.02 -0.04 1.64 1.64 1spkA20 LEU 35 HB3 0.04 0.05 -0.06 -0.04 1.64 1.63 1spkA20 LEU 35 HG 0.09 -0.05 -0.17 -0.04 1.64 1.47 1spkA20 LEU 35 HD13 0.00 -0.02 -0.32 -0.04 0.93 0.56 1spkA20 LEU 35 HD23 0.10 0.01 -0.09 -0.04 0.89 0.87 1spkA20 LEU 36 H 0.02 0.31 0.26 -0.55 8.37 8.41 1spkA20 LEU 36 HA 0.02 0.24 0.91 -0.75 4.35 4.76 1spkA20 LEU 36 HB2 0.16 -0.06 -0.00 -0.04 1.64 1.69 1spkA20 LEU 36 HB3 0.07 -0.00 -0.02 -0.04 1.64 1.65 1spkA20 LEU 36 HG -0.07 -0.01 -0.24 -0.04 1.64 1.28 1spkA20 LEU 36 HD13 -0.01 0.00 -0.16 -0.04 0.93 0.72 1spkA20 LEU 36 HD23 -0.00 0.03 -0.15 -0.04 0.89 0.72 1spkA20 ILE 37 H 0.06 0.13 0.21 -0.55 8.25 8.09 1spkA20 ILE 37 HA 0.04 0.27 0.95 -0.75 4.18 4.69 1spkA20 ILE 37 HB 0.07 -0.07 0.07 -0.04 1.89 1.92 1spkA20 ILE 37 HG12 0.04 -0.05 0.11 -0.04 1.49 1.56 1spkA20 ILE 37 HG13 0.09 0.11 0.20 -0.04 1.21 1.57 1spkA20 ILE 37 HG23 0.02 0.02 -0.13 -0.04 0.93 0.80 1spkA20 ILE 37 HD13 0.26 -0.04 -0.14 -0.04 0.88 0.92 1spkA20 PRO 38 HA 0.04 0.11 0.48 -0.51 4.44 4.56 1spkA20 PRO 38 HB2 0.03 0.01 0.03 -0.04 2.28 2.31 1spkA20 PRO 38 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 1spkA20 PRO 38 HG2 0.03 0.01 0.04 -0.04 2.03 2.08 1spkA20 PRO 38 HG3 0.02 0.07 0.06 -0.04 2.03 2.14 1spkA20 PRO 38 HD2 0.04 0.04 0.22 -0.04 3.68 3.94 1spkA20 PRO 38 HD3 0.03 0.28 0.25 -0.04 3.65 4.17 1spkA20 GLU 39 H 0.07 -0.01 -0.29 -0.55 8.60 7.82 1spkA20 GLU 39 HA 0.06 0.18 0.71 -0.75 4.29 4.50 1spkA20 GLU 39 HB2 0.06 -0.02 0.04 -0.04 2.09 2.13 1spkA20 GLU 39 HB3 0.09 0.02 -0.09 -0.04 1.99 1.97 1spkA20 GLU 39 HG2 0.04 0.02 0.03 -0.04 2.34 2.39 1spkA20 GLU 39 HG3 0.05 -0.06 0.15 -0.04 2.34 2.43 1spkA20 GLU 40 H 0.08 0.17 0.18 -0.55 8.60 8.48 1spkA20 GLU 40 HA 0.20 0.26 1.03 -0.75 4.29 5.03 1spkA20 GLU 40 HB2 0.13 0.06 -0.23 -0.04 2.09 2.02 1spkA20 GLU 40 HB3 0.10 0.10 -0.15 -0.04 1.99 2.01 1spkA20 GLU 40 HG2 0.07 -0.14 0.07 -0.04 2.34 2.30 1spkA20 GLU 40 HG3 0.07 0.02 -0.02 -0.04 2.34 2.36 1spkA20 LYS 41 H 0.29 0.73 0.12 -0.55 8.42 9.00 1spkA20 LYS 41 HA -0.04 0.11 0.53 -0.75 4.32 4.17 1spkA20 LYS 41 HB2 -0.46 0.01 -0.01 -0.04 1.87 1.37 1spkA20 LYS 41 HB3 -0.18 -0.05 0.06 -0.04 1.79 1.58 1spkA20 LYS 41 HG2 -0.34 0.01 -0.02 -0.04 1.46 1.06 1spkA20 LYS 41 HG3 -0.43 0.02 -0.02 -0.04 1.46 0.99 1spkA20 LYS 41 HD2 -2.22 0.00 -0.06 -0.04 1.69 -0.63 1spkA20 LYS 41 HD3 -0.91 -0.02 -0.03 -0.04 1.68 0.67 1spkA20 LYS 41 HE2 -0.78 -0.00 -0.04 -0.04 2.99 2.13 1spkA20 LYS 41 HE3 -0.50 0.01 -0.04 -0.04 2.99 2.41 1spkA20 ASP 42 H 0.05 0.57 -0.03 -0.55 8.40 8.44 1spkA20 ASP 42 HA 0.05 0.05 0.30 -0.75 4.63 4.27 1spkA20 ASP 42 HB2 0.02 0.19 -0.17 -0.04 2.71 2.71 1spkA20 ASP 42 HB3 0.07 -0.01 0.28 -0.04 2.70 3.00 1spkA20 GLY 43 H 0.11 0.09 -0.39 -0.55 8.43 7.69 1spkA20 GLY 43 HA2 0.05 0.02 0.28 -0.51 4.01 3.84 1spkA20 GLY 43 HA3 0.05 0.22 0.78 -0.51 4.01 4.55 1spkA20 TRP 44 H 0.50 0.41 -0.50 -0.55 7.97 7.83 1spkA20 TRP 44 HA 0.10 -0.08 0.54 -0.75 4.62 4.43 1spkA20 TRP 44 HB2 -0.01 0.06 -0.01 -0.04 3.23 3.23 1spkA20 TRP 44 HB3 0.18 0.03 -0.12 -0.04 3.23 3.28 1spkA20 TRP 44 HD1 -0.04 0.19 -0.06 -0.04 7.22 7.26 1spkA20 TRP 44 HE1 -0.04 0.03 -0.02 -0.04 10.20 10.13 1spkA20 TRP 44 HE3 0.18 -0.06 -0.55 -0.04 7.59 7.11 1spkA20 TRP 44 HZ2 -0.05 0.02 -0.03 -0.04 7.44 7.33 1spkA20 TRP 44 HZ3 0.13 0.10 -0.04 -0.04 7.13 7.27 1spkA20 TRP 44 HH2 -0.03 0.02 -0.02 -0.04 7.19 7.12 1spkA20 LEU 45 H 0.17 1.00 0.44 -0.55 8.37 9.44 1spkA20 LEU 45 HA 0.24 0.11 0.99 -0.75 4.35 4.94 1spkA20 LEU 45 HB2 0.28 -0.04 -0.02 -0.04 1.64 1.82 1spkA20 LEU 45 HB3 0.17 0.07 -0.08 -0.04 1.64 1.76 1spkA20 LEU 45 HG 0.15 -0.02 -0.27 -0.04 1.64 1.46 1spkA20 LEU 45 HD13 0.13 0.00 -0.10 -0.04 0.93 0.92 1spkA20 LEU 45 HD23 0.12 -0.07 -0.02 -0.04 0.89 0.88 1spkA20 TYR 46 H -0.05 0.24 0.23 -0.55 8.29 8.15 1spkA20 TYR 46 HA -1.04 0.30 1.05 -0.75 4.56 4.11 1spkA20 TYR 46 HB2 -1.85 -0.05 0.03 -0.04 3.06 1.15 1spkA20 TYR 46 HB3 -0.54 -0.11 0.14 -0.04 2.98 2.43 1spkA20 TYR 46 HD2 -1.69 -0.10 -0.13 -0.04 7.15 5.19 1spkA20 TYR 46 HE2 -0.46 0.00 -0.17 -0.04 6.85 6.17 1spkA20 GLY 47 H -0.70 0.40 0.26 -0.55 8.43 7.84 1spkA20 GLY 47 HA2 -0.11 0.11 0.66 -0.51 4.01 4.15 1spkA20 GLY 47 HA3 0.11 -0.03 0.05 -0.51 4.01 3.63 1spkA20 GLU 48 H -0.07 0.66 0.32 -0.55 8.60 8.97 1spkA20 GLU 48 HA -0.09 0.20 1.02 -0.75 4.29 4.66 1spkA20 GLU 48 HB2 -0.07 0.02 -0.11 -0.04 2.09 1.88 1spkA20 GLU 48 HB3 -0.04 -0.02 0.05 -0.04 1.99 1.95 1spkA20 GLU 48 HG2 0.01 0.08 -0.13 -0.04 2.34 2.26 1spkA20 GLU 48 HG3 -0.02 0.04 -0.28 -0.04 2.34 2.04 1spkA20 HIS 49 H 0.09 0.47 0.19 -0.55 8.41 8.61 1spkA20 HIS 49 HA -0.04 0.20 0.76 -0.75 4.63 4.80 1spkA20 HIS 49 HB2 0.03 0.11 0.15 -0.04 3.26 3.52 1spkA20 HIS 49 HB3 0.01 -0.25 0.22 -0.04 3.20 3.14 1spkA20 HIS 49 HD2 0.16 0.24 0.12 -0.04 6.97 7.45 1spkA20 HIS 49 HE1 0.02 0.08 -0.03 -0.04 7.75 7.78 1spkA20 ASP 50 H -0.13 0.36 0.26 -0.55 8.40 8.34 1spkA20 ASP 50 HA 0.06 0.19 0.71 -0.75 4.63 4.83 1spkA20 ASP 50 HB2 -0.05 0.11 0.17 -0.04 2.71 2.90 1spkA20 ASP 50 HB3 0.00 -0.05 0.29 -0.04 2.70 2.90 1spkA20 THR 51 H 0.21 0.01 -0.67 -0.55 8.28 7.28 1spkA20 THR 51 HA 0.05 0.20 0.60 -0.75 4.39 4.48 1spkA20 THR 51 HB -0.37 -0.15 0.04 -0.04 4.32 3.80 1spkA20 THR 51 HG23 -0.07 0.01 -0.04 -0.04 1.22 1.08 1spkA20 THR 52 H -0.26 0.11 0.14 -0.55 8.28 7.73 1spkA20 THR 52 HA -0.05 0.17 0.50 -0.75 4.39 4.26 1spkA20 THR 52 HB -0.06 0.08 0.14 -0.04 4.32 4.45 1spkA20 THR 52 HG23 -0.25 0.02 0.09 -0.04 1.22 1.03 1spkA20 LYS 53 H 0.03 -0.10 -0.24 -0.55 8.42 7.57 1spkA20 LYS 53 HA 0.03 0.17 0.32 -0.75 4.32 4.08 1spkA20 LYS 53 HB2 0.01 0.24 0.17 -0.04 1.87 2.25 1spkA20 LYS 53 HB3 0.01 -0.04 0.17 -0.04 1.79 1.89 1spkA20 LYS 53 HG2 0.01 0.13 -0.55 -0.04 1.46 1.01 1spkA20 LYS 53 HG3 0.01 -0.00 -0.12 -0.04 1.46 1.30 1spkA20 LYS 53 HD2 0.02 0.02 0.03 -0.04 1.69 1.71 1spkA20 LYS 53 HD3 0.02 -0.03 -0.09 -0.04 1.68 1.55 1spkA20 LYS 53 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 1spkA20 LYS 53 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1spkA20 ALA 54 H 0.02 -0.14 -0.37 -0.55 8.40 7.36 1spkA20 ALA 54 HA 0.01 0.23 0.81 -0.75 4.34 4.63 1spkA20 ALA 54 HB3 0.02 0.02 -0.00 -0.04 1.41 1.41 1spkA20 ARG 55 H -0.01 0.23 0.21 -0.55 8.46 8.34 1spkA20 ARG 55 HA -0.16 0.14 1.21 -0.75 4.34 4.77 1spkA20 ARG 55 HB2 -0.16 -0.04 0.09 -0.04 1.90 1.74 1spkA20 ARG 55 HB3 -0.76 0.22 0.10 -0.04 1.80 1.32 1spkA20 ARG 55 HG2 -0.13 0.00 -0.17 -0.04 1.67 1.33 1spkA20 ARG 55 HG3 -0.07 -0.13 -0.37 -0.04 1.67 1.06 1spkA20 ARG 55 HD2 0.04 -0.02 0.07 -0.04 3.22 3.26 1spkA20 ARG 55 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.18 1spkA20 GLY 56 H -0.23 0.17 0.18 -0.55 8.43 8.02 1spkA20 GLY 56 HA2 0.06 0.34 0.73 -0.51 4.01 4.62 1spkA20 GLY 56 HA3 0.12 -0.06 0.01 -0.51 4.01 3.58 1spkA20 TRP 57 H 0.37 0.35 0.36 -0.55 7.97 8.50 1spkA20 TRP 57 HA -0.00 0.23 0.97 -0.75 4.62 5.06 1spkA20 TRP 57 HB2 0.04 0.01 -0.05 -0.04 3.23 3.19 1spkA20 TRP 57 HB3 0.05 -0.03 -0.09 -0.04 3.23 3.11 1spkA20 TRP 57 HD1 0.08 0.13 -0.03 -0.04 7.22 7.35 1spkA20 TRP 57 HE1 -0.17 0.01 -0.06 -0.04 10.20 9.93 1spkA20 TRP 57 HE3 0.06 0.01 -0.31 -0.04 7.59 7.31 1spkA20 TRP 57 HZ2 -0.38 0.01 -0.07 -0.04 7.44 6.97 1spkA20 TRP 57 HZ3 0.02 -0.06 -0.19 -0.04 7.13 6.86 1spkA20 TRP 57 HH2 -0.11 -0.01 -0.09 -0.04 7.19 6.94 1spkA20 PHE 58 H -0.13 0.62 0.27 -0.55 8.34 8.55 1spkA20 PHE 58 HA 0.68 0.18 0.75 -0.75 4.62 5.48 1spkA20 PHE 58 HB2 0.27 0.09 -0.12 -0.04 3.15 3.35 1spkA20 PHE 58 HB3 0.51 -0.02 -0.24 -0.04 3.06 3.26 1spkA20 PHE 58 HD2 0.05 -0.09 -0.51 -0.04 7.28 6.69 1spkA20 PHE 58 HE2 -0.12 -0.06 -0.28 -0.04 7.38 6.88 1spkA20 PHE 58 HZ -0.12 0.02 -0.60 -0.04 7.32 6.58 1spkA20 PRO 59 HA -0.71 0.06 0.54 -0.51 4.44 3.82 1spkA20 PRO 59 HB2 -0.71 -0.09 0.03 -0.04 2.28 1.47 1spkA20 PRO 59 HB3 -1.78 0.10 0.05 -0.04 2.02 0.35 1spkA20 PRO 59 HG2 -1.63 0.04 0.09 -0.04 2.03 0.48 1spkA20 PRO 59 HG3 -1.59 0.11 0.06 -0.04 2.03 0.56 1spkA20 PRO 59 HD2 -0.05 0.15 0.15 -0.04 3.68 3.89 1spkA20 PRO 59 HD3 -0.31 0.18 0.17 -0.04 3.65 3.66 1spkA20 SER 60 H -0.07 0.43 0.19 -0.55 8.46 8.46 1spkA20 SER 60 HA 0.15 0.05 0.24 -0.75 4.49 4.17 1spkA20 SER 60 HB2 0.07 -0.01 0.05 -0.04 3.95 4.02 1spkA20 SER 60 HB3 0.07 0.26 0.16 -0.04 3.93 4.39 1spkA20 SER 61 H -0.12 -0.07 -0.67 -0.55 8.46 7.06 1spkA20 SER 61 HA 0.04 0.16 0.45 -0.75 4.49 4.39 1spkA20 SER 61 HB2 -0.10 -0.09 0.01 -0.04 3.95 3.73 1spkA20 SER 61 HB3 0.15 0.04 -0.10 -0.04 3.93 3.97 1spkA20 TYR 62 H 0.14 0.52 -0.17 -0.55 8.29 8.23 1spkA20 TYR 62 HA 0.16 0.06 0.50 -0.75 4.56 4.53 1spkA20 TYR 62 HB2 0.03 0.19 0.10 -0.04 3.06 3.35 1spkA20 TYR 62 HB3 0.27 -0.03 0.06 -0.04 2.98 3.23 1spkA20 TYR 62 HD2 0.06 -0.04 -0.19 -0.04 7.15 6.94 1spkA20 TYR 62 HE2 -0.07 -0.00 -0.04 -0.04 6.85 6.70 1spkA20 THR 63 H 0.03 0.41 -0.86 -0.55 8.28 7.31 1spkA20 THR 63 HA -0.18 0.11 0.58 -0.75 4.39 4.15 1spkA20 THR 63 HB -0.27 -0.04 -0.23 -0.04 4.32 3.74 1spkA20 THR 63 HG23 -0.67 -0.04 -0.54 -0.04 1.22 -0.07 1spkA20 LYS 64 H -0.14 0.38 0.20 -0.55 8.42 8.30 1spkA20 LYS 64 HA -0.05 0.21 0.90 -0.75 4.32 4.61 1spkA20 LYS 64 HB2 -0.11 0.02 0.00 -0.04 1.87 1.74 1spkA20 LYS 64 HB3 -0.07 0.02 0.07 -0.04 1.79 1.77 1spkA20 LYS 64 HG2 -0.07 0.21 -0.15 -0.04 1.46 1.41 1spkA20 LYS 64 HG3 -0.15 -0.06 -0.32 -0.04 1.46 0.89 1spkA20 LYS 64 HD2 -0.12 -0.02 -0.06 -0.04 1.69 1.45 1spkA20 LYS 64 HD3 -0.08 -0.00 -0.03 -0.04 1.68 1.53 1spkA20 LYS 64 HE2 -0.03 0.07 0.02 -0.04 2.99 3.00 1spkA20 LYS 64 HE3 -0.03 -0.03 -0.00 -0.04 2.99 2.88 1spkA20 LEU 65 H -0.04 0.14 0.16 -0.55 8.37 8.09 1spkA20 LEU 65 HA -0.04 0.10 0.72 -0.75 4.35 4.37 1spkA20 LEU 65 HB2 -0.02 -0.03 0.19 -0.04 1.64 1.73 1spkA20 LEU 65 HB3 -0.02 0.11 0.08 -0.04 1.64 1.76 1spkA20 LEU 65 HG -0.01 -0.03 -0.07 -0.04 1.64 1.49 1spkA20 LEU 65 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.91 1spkA20 LEU 65 HD23 -0.01 0.00 -0.00 -0.04 0.89 0.85 1spkA20 LEU 66 H -0.05 0.41 0.36 -0.55 8.37 8.55 1spkA20 LEU 66 HA -0.05 0.07 0.36 -0.75 4.35 3.98 1spkA20 LEU 66 HB2 -0.04 -0.01 0.07 -0.04 1.64 1.63 1spkA20 LEU 66 HB3 -0.04 -0.05 0.03 -0.04 1.64 1.54 1spkA20 LEU 66 HG -0.07 0.12 -0.38 -0.04 1.64 1.27 1spkA20 LEU 66 HD13 -0.06 -0.01 -0.12 -0.04 0.93 0.70 1spkA20 LEU 66 HD23 -0.08 0.01 -0.12 -0.04 0.89 0.66 1spkA20 SER 67 H -0.03 0.16 0.05 -0.55 8.46 8.09 1spkA20 SER 67 HA -0.02 0.18 0.97 -0.75 4.49 4.87 1spkA20 SER 67 HB2 -0.02 0.02 0.09 -0.04 3.95 4.01 1spkA20 SER 67 HB3 -0.02 0.05 -0.03 -0.04 3.93 3.89 1spkA20 GLY 68 H -0.02 0.12 -0.13 -0.55 8.43 7.86 1spkA20 GLY 68 HA2 -0.02 0.14 0.57 -0.51 4.01 4.20 1spkA20 GLY 68 HA3 -0.02 0.05 0.31 -0.51 4.01 3.84 1spkA20 PRO 69 HA -0.01 0.11 0.56 -0.51 4.44 4.59 1spkA20 PRO 69 HB2 -0.01 0.03 0.11 -0.04 2.28 2.37 1spkA20 PRO 69 HB3 -0.01 0.03 0.09 -0.04 2.02 2.10 1spkA20 PRO 69 HG2 -0.01 0.03 0.11 -0.04 2.03 2.11 1spkA20 PRO 69 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 1spkA20 PRO 69 HD2 -0.01 0.07 0.12 -0.04 3.68 3.82 1spkA20 PRO 69 HD3 -0.01 0.11 0.17 -0.04 3.65 3.88 1spkA20 SER 70 H -0.01 0.28 0.23 -0.55 8.46 8.41 1spkA20 SER 70 HA -0.01 0.12 0.56 -0.75 4.49 4.40 1spkA20 SER 70 HB2 -0.01 -0.03 -0.01 -0.04 3.95 3.86 1spkA20 SER 70 HB3 -0.01 0.06 -0.02 -0.04 3.93 3.92 1spkA20 SER 71 H -0.00 0.17 0.07 -0.55 8.46 8.15 1spkA20 SER 71 HA -0.00 0.21 0.93 -0.75 4.49 4.87 1spkA20 SER 71 HB2 -0.00 0.05 0.01 -0.04 3.95 3.96 1spkA20 SER 71 HB3 -0.00 -0.02 0.20 -0.04 3.93 4.06 1spkA20 GLY 72 H -0.00 0.31 -0.06 -0.55 8.43 8.13 1spkA20 GLY 72 HA2 -0.00 0.06 0.13 -0.51 4.01 3.68 1spkA20 GLY 72 HA3 -0.00 0.22 0.60 -0.51 4.01 4.31