============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 5 0.900 -3.901 -24.604 63.902 -99.200 -91.000 TRP 13 1.040 -8.979 -31.773 57.379 -99.200 -91.000 TRP6 13 1.020 -9.858 -30.214 55.845 -99.200 -91.000 PHE 26 1.000 1.604 -27.050 53.933 -99.200 -91.000 TYR 45 0.840 1.142 -17.705 56.180 -99.200 -91.000 TYR 59 0.840 5.218 -19.335 49.661 -99.200 -91.000 HIS 60 0.900 9.382 -14.914 55.005 -99.200 -91.000 HIS 65 0.900 1.579 -17.650 61.843 -99.200 -91.000 HIS 68 0.900 -7.398 -19.270 55.542 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bweS1 SER 2 HA -0.03 -0.15 0.31 -0.75 4.49 3.87 2bweS1 SER 2 HB2 -0.02 -0.07 0.02 -0.04 3.95 3.84 2bweS1 SER 2 HB3 -0.01 -0.02 -0.02 -0.04 3.93 3.84 2bweS1 LEU 3 H -0.06 0.61 0.35 -0.55 8.37 8.73 2bweS1 LEU 3 HA -0.05 0.11 0.83 -0.75 4.35 4.49 2bweS1 LEU 3 HB2 -0.12 0.08 -0.01 -0.04 1.64 1.54 2bweS1 LEU 3 HB3 -0.12 -0.02 -0.11 -0.04 1.64 1.35 2bweS1 LEU 3 HG -0.08 -0.09 -0.08 -0.04 1.64 1.34 2bweS1 LEU 3 HD13 -0.16 0.00 -0.16 -0.04 0.93 0.57 2bweS1 LEU 3 HD23 -0.07 0.02 -0.09 -0.04 0.89 0.70 2bweS1 ASN 4 H -0.03 0.13 0.16 -0.55 8.53 8.24 2bweS1 ASN 4 HA -0.02 0.29 0.91 -0.75 4.76 5.19 2bweS1 ASN 4 HB2 -0.01 0.03 -0.16 -0.04 2.88 2.70 2bweS1 ASN 4 HB3 0.00 -0.07 0.16 -0.04 2.79 2.84 2bweS1 ASN 4 HD21 -0.01 -0.02 -0.10 -0.04 7.03 6.86 2bweS1 ASN 4 HD22 -0.01 0.01 -0.09 -0.04 7.74 7.61 2bweS1 ILE 5 H 0.01 0.60 0.28 -0.55 8.25 8.59 2bweS1 ILE 5 HA 0.11 0.13 0.85 -0.75 4.18 4.51 2bweS1 ILE 5 HB 0.12 -0.02 0.00 -0.04 1.89 1.95 2bweS1 ILE 5 HG12 -0.09 0.10 -0.24 -0.04 1.49 1.22 2bweS1 ILE 5 HG13 -0.09 -0.21 -0.36 -0.04 1.21 0.51 2bweS1 ILE 5 HG23 0.15 0.09 -0.04 -0.04 0.93 1.09 2bweS1 ILE 5 HD13 -0.49 -0.00 -0.18 -0.04 0.88 0.17 2bweS1 HIS 6 H 0.34 0.47 0.17 -0.55 8.41 8.84 2bweS1 HIS 6 HA 0.09 0.14 0.93 -0.75 4.63 5.04 2bweS1 HIS 6 HB2 0.07 -0.04 -0.09 -0.04 3.26 3.16 2bweS1 HIS 6 HB3 0.03 0.03 -0.03 -0.04 3.20 3.19 2bweS1 HIS 6 HD2 0.00 -0.01 -0.04 -0.04 6.97 6.88 2bweS1 HIS 6 HE1 0.04 -0.01 -0.03 -0.04 7.75 7.71 2bweS1 ILE 7 H 0.19 0.39 0.37 -0.55 8.25 8.65 2bweS1 ILE 7 HA 0.16 0.36 0.95 -0.75 4.18 4.90 2bweS1 ILE 7 HB 0.45 -0.05 0.08 -0.04 1.89 2.32 2bweS1 ILE 7 HG12 0.20 0.09 -0.22 -0.04 1.49 1.53 2bweS1 ILE 7 HG13 0.10 -0.03 -0.17 -0.04 1.21 1.07 2bweS1 ILE 7 HG23 0.18 -0.01 -0.15 -0.04 0.93 0.91 2bweS1 ILE 7 HD13 0.19 0.03 -0.21 -0.04 0.88 0.85 2bweS1 LYS 8 H 0.04 0.33 0.29 -0.55 8.42 8.52 2bweS1 LYS 8 HA -0.02 0.38 1.00 -0.75 4.32 4.92 2bweS1 LYS 8 HB2 -0.54 -0.11 0.00 -0.04 1.87 1.18 2bweS1 LYS 8 HB3 -0.15 0.07 -0.00 -0.04 1.79 1.66 2bweS1 LYS 8 HG2 -0.11 0.18 0.06 -0.04 1.46 1.55 2bweS1 LYS 8 HG3 -0.09 -0.09 -0.47 -0.04 1.46 0.76 2bweS1 LYS 8 HD2 -0.35 -0.07 -0.13 -0.04 1.69 1.10 2bweS1 LYS 8 HD3 -0.13 0.03 -0.07 -0.04 1.68 1.47 2bweS1 LYS 8 HE2 -0.08 0.04 -0.06 -0.04 2.99 2.85 2bweS1 LYS 8 HE3 -0.08 -0.03 -0.09 -0.04 2.99 2.74 2bweS1 SER 9 H -0.01 0.44 0.21 -0.55 8.46 8.55 2bweS1 SER 9 HA 0.13 0.21 0.58 -0.75 4.49 4.66 2bweS1 SER 9 HB2 0.41 -0.03 -0.00 -0.04 3.95 4.29 2bweS1 SER 9 HB3 0.19 -0.08 0.13 -0.04 3.93 4.12 2bweS1 GLY 10 H 0.07 0.14 0.16 -0.55 8.43 8.26 2bweS1 GLY 10 HA2 0.03 0.05 0.39 -0.51 4.01 3.97 2bweS1 GLY 10 HA3 0.02 -0.04 0.37 -0.51 4.01 3.85 2bweS1 GLN 11 H -0.03 0.06 0.09 -0.55 8.47 8.04 2bweS1 GLN 11 HA -0.05 0.24 0.84 -0.75 4.36 4.64 2bweS1 ASP 12 H -0.14 0.51 -0.02 -0.55 8.40 8.19 2bweS1 ASP 12 HA -0.37 0.17 0.93 -0.75 4.63 4.61 2bweS1 ASP 12 HB2 -0.39 -0.12 -0.01 -0.04 2.71 2.15 2bweS1 ASP 12 HB3 -1.67 0.13 -0.04 -0.04 2.70 1.08 2bweS1 LYS 13 H -0.68 0.22 0.27 -0.55 8.42 7.67 2bweS1 LYS 13 HA -0.29 0.47 0.88 -0.75 4.32 4.63 2bweS1 LYS 13 HB2 -0.20 -0.05 0.06 -0.04 1.87 1.64 2bweS1 LYS 13 HB3 -0.08 -0.04 0.05 -0.04 1.79 1.68 2bweS1 LYS 13 HG2 0.03 -0.06 0.01 -0.04 1.46 1.40 2bweS1 LYS 13 HG3 -0.09 0.18 0.15 -0.04 1.46 1.67 2bweS1 LYS 13 HD2 -0.08 0.00 -0.13 -0.04 1.69 1.44 2bweS1 LYS 13 HD3 -0.15 -0.04 -0.36 -0.04 1.68 1.09 2bweS1 LYS 13 HE2 -0.07 -0.02 -0.04 -0.04 2.99 2.81 2bweS1 LYS 13 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.88 2bweS1 TRP 14 H 0.12 0.38 0.32 -0.55 7.97 8.24 2bweS1 TRP 14 HA -0.01 0.07 0.47 -0.75 4.62 4.40 2bweS1 TRP 14 HB2 -0.01 -0.09 -0.04 -0.04 3.23 3.05 2bweS1 TRP 14 HB3 -0.01 0.16 0.06 -0.04 3.23 3.40 2bweS1 TRP 14 HD1 -0.01 0.03 0.19 -0.04 7.22 7.39 2bweS1 TRP 14 HE1 -0.01 -0.04 0.08 -0.04 10.20 10.19 2bweS1 TRP 14 HE3 -0.01 -0.03 -0.36 -0.04 7.59 7.15 2bweS1 TRP 14 HZ2 -0.01 -0.00 -0.01 -0.04 7.44 7.38 2bweS1 TRP 14 HZ3 -0.02 -0.04 -0.32 -0.04 7.13 6.72 2bweS1 TRP 14 HH2 -0.01 -0.07 -0.09 -0.04 7.19 6.98 2bweS1 GLU 15 H 0.13 0.16 0.18 -0.55 8.60 8.52 2bweS1 GLU 15 HA -0.02 0.24 0.89 -0.75 4.29 4.65 2bweS1 GLU 15 HB2 -0.03 -0.06 0.09 -0.04 2.09 2.06 2bweS1 GLU 15 HB3 0.00 -0.01 -0.01 -0.04 1.99 1.93 2bweS1 GLU 15 HG2 -0.08 -0.03 -0.09 -0.04 2.34 2.10 2bweS1 GLU 15 HG3 -0.13 0.08 -0.07 -0.04 2.34 2.19 2bweS1 VAL 16 H 0.07 0.55 0.28 -0.55 8.24 8.59 2bweS1 VAL 16 HA 0.06 0.15 0.46 -0.75 4.13 4.04 2bweS1 VAL 16 HB 0.08 0.09 0.01 -0.04 2.12 2.25 2bweS1 VAL 16 HG13 0.11 0.03 -0.38 -0.04 0.97 0.69 2bweS1 VAL 16 HG23 0.26 0.01 -0.31 -0.04 0.95 0.87 2bweS1 ASN 17 H 0.04 0.17 0.10 -0.55 8.53 8.29 2bweS1 ASN 17 HA -0.00 0.27 1.09 -0.75 4.76 5.36 2bweS1 ASN 17 HB2 0.01 -0.03 0.12 -0.04 2.88 2.94 2bweS1 ASN 17 HB3 0.00 -0.04 -0.09 -0.04 2.79 2.62 2bweS1 ASN 17 HD21 -0.00 0.01 -0.06 -0.04 7.03 6.93 2bweS1 ASN 17 HD22 0.00 -0.03 -0.04 -0.04 7.74 7.63 2bweS1 VAL 18 H -0.04 0.80 0.27 -0.55 8.24 8.72 2bweS1 VAL 18 HA -0.01 0.09 0.73 -0.75 4.13 4.18 2bweS1 VAL 18 HB -0.22 -0.03 -0.18 -0.04 2.12 1.65 2bweS1 VAL 18 HG13 -0.09 0.02 -0.03 -0.04 0.97 0.83 2bweS1 VAL 18 HG23 -0.22 0.05 -0.42 -0.04 0.95 0.32 2bweS1 ALA 19 H -0.03 0.11 0.11 -0.55 8.40 8.05 2bweS1 ALA 19 HA -0.04 0.18 0.77 -0.75 4.34 4.50 2bweS1 ALA 19 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2bweS1 PRO 20 HA -0.09 0.10 0.28 -0.51 4.44 4.22 2bweS1 PRO 20 HB2 -0.04 -0.01 0.04 -0.04 2.28 2.23 2bweS1 PRO 20 HB3 -0.05 0.06 0.05 -0.04 2.02 2.04 2bweS1 PRO 20 HG2 -0.03 0.09 0.06 -0.04 2.03 2.11 2bweS1 PRO 20 HG3 -0.05 0.11 0.03 -0.04 2.03 2.08 2bweS1 PRO 20 HD2 -0.03 0.09 0.21 -0.04 3.68 3.91 2bweS1 PRO 20 HD3 -0.04 0.13 0.30 -0.04 3.65 4.00 2bweS1 GLU 21 H -0.04 0.10 -0.30 -0.55 8.60 7.82 2bweS1 GLU 21 HA -0.04 0.09 0.80 -0.75 4.29 4.38 2bweS1 GLU 21 HB2 -0.03 0.00 0.13 -0.04 2.09 2.15 2bweS1 GLU 21 HB3 -0.03 0.01 -0.02 -0.04 1.99 1.91 2bweS1 GLU 21 HG2 -0.02 0.00 -0.06 -0.04 2.34 2.23 2bweS1 GLU 21 HG3 -0.02 0.03 -0.00 -0.04 2.34 2.31 2bweS1 SER 22 H -0.03 0.49 -0.23 -0.55 8.46 8.14 2bweS1 SER 22 HA 0.00 0.04 0.71 -0.75 4.49 4.49 2bweS1 SER 22 HB2 -0.03 0.20 0.12 -0.04 3.95 4.21 2bweS1 SER 22 HB3 0.03 0.02 -0.02 -0.04 3.93 3.92 2bweS1 THR 23 H 0.02 0.05 0.15 -0.55 8.28 7.95 2bweS1 THR 23 HA 0.03 0.22 0.32 -0.75 4.39 4.21 2bweS1 THR 23 HB 0.04 0.13 0.23 -0.04 4.32 4.68 2bweS1 THR 23 HG23 0.01 0.03 0.05 -0.04 1.22 1.27 2bweS1 VAL 24 H 0.09 0.40 0.28 -0.55 8.24 8.46 2bweS1 VAL 24 HA 0.23 0.10 0.65 -0.75 4.13 4.36 2bweS1 VAL 24 HB 0.12 0.07 0.14 -0.04 2.12 2.41 2bweS1 VAL 24 HG13 0.07 -0.01 -0.35 -0.04 0.97 0.64 2bweS1 VAL 24 HG23 0.24 0.02 -0.11 -0.04 0.95 1.06 2bweS1 LEU 25 H 0.06 0.35 0.11 -0.55 8.37 8.34 2bweS1 LEU 25 HA 0.01 0.12 0.52 -0.75 4.35 4.25 2bweS1 LEU 25 HB2 0.02 0.06 0.12 -0.04 1.64 1.79 2bweS1 LEU 25 HB3 0.02 -0.04 0.08 -0.04 1.64 1.66 2bweS1 LEU 25 HG 0.00 -0.01 -0.12 -0.04 1.64 1.48 2bweS1 LEU 25 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.93 2bweS1 LEU 25 HD23 0.01 0.01 -0.02 -0.04 0.89 0.84 2bweS1 GLN 26 H 0.05 0.05 -0.24 -0.55 8.47 7.78 2bweS1 GLN 26 HA 0.03 0.08 0.49 -0.75 4.36 4.21 2bweS1 GLN 26 HB2 0.05 -0.04 0.09 -0.04 2.15 2.22 2bweS1 GLN 26 HB3 0.06 0.09 -0.12 -0.04 2.02 2.01 2bweS1 GLN 26 HG2 0.02 0.04 0.06 -0.04 2.40 2.47 2bweS1 GLN 26 HG3 0.02 0.05 0.06 -0.04 2.39 2.48 2bweS1 GLN 26 HE21 0.01 0.07 0.08 -0.04 6.97 7.08 2bweS1 GLN 26 HE22 0.01 0.05 0.11 -0.04 7.69 7.82 2bweS1 PHE 27 H 0.20 0.39 -0.34 -0.55 8.34 8.03 2bweS1 PHE 27 HA -0.01 0.04 0.32 -0.75 4.62 4.22 2bweS1 PHE 27 HB2 -0.01 0.05 0.05 -0.04 3.15 3.20 2bweS1 PHE 27 HB3 -0.01 0.09 0.13 -0.04 3.06 3.24 2bweS1 PHE 27 HD2 -0.02 -0.02 -0.04 -0.04 7.28 7.16 2bweS1 PHE 27 HE2 -0.02 -0.00 -0.14 -0.04 7.38 7.18 2bweS1 PHE 27 HZ 0.01 0.04 -0.14 -0.04 7.32 7.19 2bweS1 LYS 28 H -0.01 0.27 -0.56 -0.55 8.42 7.57 2bweS1 LYS 28 HA -0.29 0.06 0.35 -0.75 4.32 3.69 2bweS1 LYS 28 HB2 -0.06 0.04 0.23 -0.04 1.87 2.04 2bweS1 LYS 28 HB3 -0.10 -0.06 0.05 -0.04 1.79 1.64 2bweS1 LYS 28 HG2 -0.19 -0.02 -0.02 -0.04 1.46 1.19 2bweS1 LYS 28 HG3 -0.13 0.12 -0.01 -0.04 1.46 1.41 2bweS1 LYS 28 HD2 -0.04 -0.13 -0.03 -0.04 1.69 1.45 2bweS1 LYS 28 HD3 -0.07 0.09 0.06 -0.04 1.68 1.72 2bweS1 LYS 28 HE2 -0.07 0.19 0.04 -0.04 2.99 3.10 2bweS1 LYS 28 HE3 -0.06 -0.05 -0.06 -0.04 2.99 2.78 2bweS1 GLU 29 H -0.03 0.52 0.07 -0.55 8.60 8.61 2bweS1 GLU 29 HA -0.05 -0.06 0.45 -0.75 4.29 3.87 2bweS1 GLU 29 HB2 -0.00 0.11 0.19 -0.04 2.09 2.34 2bweS1 GLU 29 HB3 -0.02 -0.01 -0.01 -0.04 1.99 1.91 2bweS1 GLU 29 HG2 -0.02 -0.03 0.07 -0.04 2.34 2.32 2bweS1 GLU 29 HG3 -0.02 0.00 0.14 -0.04 2.34 2.41 2bweS1 ALA 30 H 0.01 0.51 -0.51 -0.55 8.40 7.87 2bweS1 ALA 30 HA 0.00 -0.03 0.28 -0.75 4.34 3.84 2bweS1 ALA 30 HB3 0.10 0.02 0.04 -0.04 1.41 1.54 2bweS1 ILE 31 H -0.12 0.52 -0.09 -0.55 8.25 8.02 2bweS1 ILE 31 HA -0.10 0.04 0.38 -0.75 4.18 3.74 2bweS1 ILE 31 HB -0.24 0.12 0.13 -0.04 1.89 1.86 2bweS1 ILE 31 HG12 -0.16 -0.03 -0.10 -0.04 1.49 1.15 2bweS1 ILE 31 HG13 -0.37 0.15 0.02 -0.04 1.21 0.97 2bweS1 ILE 31 HG23 -0.32 -0.02 -0.32 -0.04 0.93 0.23 2bweS1 ILE 31 HD13 -0.50 -0.03 -0.14 -0.04 0.88 0.17 2bweS1 ASN 32 H -0.15 0.60 -0.10 -0.55 8.53 8.33 2bweS1 ASN 32 HA -0.19 0.00 0.08 -0.75 4.76 3.90 2bweS1 ASN 32 HB2 -0.12 0.01 0.02 -0.04 2.88 2.75 2bweS1 ASN 32 HB3 -0.09 0.11 0.19 -0.04 2.79 2.95 2bweS1 ASN 32 HD21 -0.06 -0.06 -0.13 -0.04 7.03 6.74 2bweS1 ASN 32 HD22 -0.06 0.09 -0.11 -0.04 7.74 7.62 2bweS1 LYS 33 H -0.07 0.75 -0.12 -0.55 8.42 8.43 2bweS1 LYS 33 HA -0.05 -0.06 0.40 -0.75 4.32 3.85 2bweS1 LYS 33 HB2 -0.03 0.07 0.10 -0.04 1.87 1.97 2bweS1 LYS 33 HB3 -0.03 0.15 -0.01 -0.04 1.79 1.86 2bweS1 LYS 33 HG2 -0.02 -0.01 0.12 -0.04 1.46 1.51 2bweS1 LYS 33 HG3 -0.02 -0.07 0.07 -0.04 1.46 1.40 2bweS1 LYS 33 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 2bweS1 LYS 33 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.66 2bweS1 LYS 33 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.96 2bweS1 LYS 33 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 2bweS1 ALA 34 H -0.11 0.80 -0.58 -0.55 8.40 7.96 2bweS1 ALA 34 HA -0.04 0.10 0.89 -0.75 4.34 4.53 2bweS1 ALA 34 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.45 2bweS1 ASN 35 H -0.20 0.26 0.07 -0.55 8.53 8.12 2bweS1 ASN 35 HA -0.26 0.05 0.29 -0.75 4.76 4.09 2bweS1 ASN 35 HB2 -2.16 -0.06 0.14 -0.04 2.88 0.76 2bweS1 ASN 35 HB3 -0.92 0.15 -0.39 -0.04 2.79 1.59 2bweS1 ASN 35 HD21 -0.42 0.00 -0.42 -0.04 7.03 6.15 2bweS1 ASN 35 HD22 -0.38 0.11 -0.36 -0.04 7.74 7.07 2bweS1 GLY 36 H -0.18 0.39 0.14 -0.55 8.43 8.24 2bweS1 GLY 36 HA2 -0.09 0.01 0.33 -0.51 4.01 3.75 2bweS1 GLY 36 HA3 -0.11 0.12 0.69 -0.51 4.01 4.20 2bweS1 ILE 37 H -0.22 0.26 -0.15 -0.55 8.25 7.60 2bweS1 ILE 37 HA -0.10 0.02 0.26 -0.75 4.18 3.61 2bweS1 ILE 37 HB -0.24 -0.03 -0.08 -0.04 1.89 1.50 2bweS1 ILE 37 HG12 -0.10 -0.01 -0.00 -0.04 1.49 1.34 2bweS1 ILE 37 HG13 -0.24 0.08 0.02 -0.04 1.21 1.02 2bweS1 ILE 37 HG23 -0.09 0.02 -0.21 -0.04 0.93 0.60 2bweS1 ILE 37 HD13 -0.27 -0.01 -0.10 -0.04 0.88 0.46 2bweS1 PRO 38 HA -0.07 0.09 0.39 -0.51 4.44 4.34 2bweS1 PRO 38 HB2 -0.04 -0.10 -0.03 -0.04 2.28 2.07 2bweS1 PRO 38 HB3 -0.05 0.08 0.11 -0.04 2.02 2.12 2bweS1 PRO 38 HG2 -0.04 -0.03 0.01 -0.04 2.03 1.93 2bweS1 PRO 38 HG3 -0.04 0.06 0.03 -0.04 2.03 2.05 2bweS1 PRO 38 HD2 -0.06 0.05 0.12 -0.04 3.68 3.75 2bweS1 PRO 38 HD3 -0.06 0.17 0.05 -0.04 3.65 3.78 2bweS1 VAL 39 H -0.06 0.15 0.16 -0.55 8.24 7.94 2bweS1 VAL 39 HA -0.08 0.11 0.36 -0.75 4.13 3.77 2bweS1 VAL 39 HB -0.04 -0.07 0.16 -0.04 2.12 2.13 2bweS1 VAL 39 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.81 2bweS1 VAL 39 HG23 -0.05 0.01 0.04 -0.04 0.95 0.91 2bweS1 ALA 40 H -0.04 0.07 -0.16 -0.55 8.40 7.73 2bweS1 ALA 40 HA -0.03 0.07 0.15 -0.75 4.34 3.79 2bweS1 ALA 40 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.43 2bweS1 ASN 41 H -0.05 0.41 -0.78 -0.55 8.53 7.56 2bweS1 ASN 41 HA -0.02 0.23 0.85 -0.75 4.76 5.06 2bweS1 ASN 41 HB2 -0.05 0.19 -0.02 -0.04 2.88 2.96 2bweS1 ASN 41 HB3 -0.04 -0.12 -0.10 -0.04 2.79 2.49 2bweS1 ASN 41 HD21 -0.02 -0.06 -0.06 -0.04 7.03 6.86 2bweS1 ASN 41 HD22 -0.02 -0.13 -0.49 -0.04 7.74 7.05 2bweS1 GLN 42 H -0.06 0.38 0.10 -0.55 8.47 8.34 2bweS1 GLN 42 HA -0.06 0.00 0.45 -0.75 4.36 4.00 2bweS1 GLN 42 HB2 -0.09 0.12 0.24 -0.04 2.15 2.38 2bweS1 GLN 42 HB3 -0.11 -0.06 -0.12 -0.04 2.02 1.69 2bweS1 GLN 42 HG2 -0.14 -0.04 -0.15 -0.04 2.40 2.02 2bweS1 GLN 42 HG3 -0.12 0.14 -0.23 -0.04 2.39 2.15 2bweS1 GLN 42 HE21 -0.17 0.06 -0.04 -0.04 6.97 6.78 2bweS1 GLN 42 HE22 -0.16 0.41 -0.19 -0.04 7.69 7.71 2bweS1 ARG 43 H -0.02 0.60 0.25 -0.55 8.46 8.74 2bweS1 ARG 43 HA -0.02 0.10 0.94 -0.75 4.34 4.60 2bweS1 ARG 43 HB2 -0.01 -0.02 -0.02 -0.04 1.90 1.81 2bweS1 ARG 43 HB3 -0.00 0.29 0.22 -0.04 1.80 2.26 2bweS1 ARG 43 HG2 0.01 -0.06 -0.26 -0.04 1.67 1.32 2bweS1 ARG 43 HG3 -0.00 -0.02 -0.09 -0.04 1.67 1.52 2bweS1 ARG 43 HD2 0.01 0.01 -0.04 -0.04 3.22 3.15 2bweS1 ARG 43 HD3 0.00 -0.03 -0.08 -0.04 3.22 3.07 2bweS1 LEU 44 H -0.03 0.20 0.12 -0.55 8.37 8.11 2bweS1 LEU 44 HA 0.01 0.33 0.76 -0.75 4.35 4.70 2bweS1 LEU 44 HB2 -0.04 -0.04 0.13 -0.04 1.64 1.64 2bweS1 LEU 44 HB3 -0.00 0.01 -0.10 -0.04 1.64 1.52 2bweS1 LEU 44 HG -0.12 0.04 -0.16 -0.04 1.64 1.36 2bweS1 LEU 44 HD13 -0.35 -0.00 -0.14 -0.04 0.93 0.39 2bweS1 LEU 44 HD23 -0.12 0.01 -0.27 -0.04 0.89 0.46 2bweS1 ILE 45 H 0.09 0.69 0.31 -0.55 8.25 8.79 2bweS1 ILE 45 HA 0.02 0.37 1.25 -0.75 4.18 5.07 2bweS1 ILE 45 HB 0.04 -0.04 0.10 -0.04 1.89 1.95 2bweS1 ILE 45 HG12 0.00 0.06 -0.24 -0.04 1.49 1.28 2bweS1 ILE 45 HG13 0.01 -0.08 -0.57 -0.04 1.21 0.54 2bweS1 ILE 45 HG23 -0.02 0.00 -0.23 -0.04 0.93 0.63 2bweS1 ILE 45 HD13 0.00 -0.01 -0.13 -0.04 0.88 0.70 2bweS1 TYR 46 H 0.08 0.39 0.19 -0.55 8.29 8.40 2bweS1 TYR 46 HA 0.08 0.13 0.82 -0.75 4.56 4.83 2bweS1 TYR 46 HB2 0.06 -0.01 0.00 -0.04 3.06 3.07 2bweS1 TYR 46 HB3 -0.03 0.01 0.05 -0.04 2.98 2.96 2bweS1 TYR 46 HD2 0.14 0.09 -0.01 -0.04 7.15 7.32 2bweS1 TYR 46 HE2 0.22 0.08 -0.09 -0.04 6.85 7.02 2bweS1 SER 47 H -0.39 0.18 0.12 -0.55 8.46 7.83 2bweS1 SER 47 HA -0.20 0.02 0.37 -0.75 4.49 3.92 2bweS1 SER 47 HB2 -0.03 0.02 -0.32 -0.04 3.95 3.58 2bweS1 SER 47 HB3 0.02 0.04 0.19 -0.04 3.93 4.14 2bweS1 GLY 48 H -0.07 0.05 -0.19 -0.55 8.43 7.68 2bweS1 GLY 48 HA2 -0.03 -0.02 0.24 -0.51 4.01 3.69 2bweS1 GLY 48 HA3 -0.01 0.07 0.33 -0.51 4.01 3.88 2bweS1 LYS 49 H 0.02 0.44 -0.40 -0.55 8.42 7.92 2bweS1 LYS 49 HA 0.03 0.12 0.85 -0.75 4.32 4.57 2bweS1 LYS 49 HB2 0.08 0.10 -0.02 -0.04 1.87 2.00 2bweS1 LYS 49 HB3 0.09 0.00 -0.05 -0.04 1.79 1.80 2bweS1 LYS 49 HG2 0.12 -0.07 -0.03 -0.04 1.46 1.44 2bweS1 LYS 49 HG3 0.07 0.03 -0.32 -0.04 1.46 1.19 2bweS1 LYS 49 HD2 0.12 0.03 0.02 -0.04 1.69 1.82 2bweS1 LYS 49 HD3 0.18 0.07 -0.01 -0.04 1.68 1.87 2bweS1 LYS 49 HE2 0.23 0.02 -0.01 -0.04 2.99 3.19 2bweS1 LYS 49 HE3 0.38 -0.05 -0.04 -0.04 2.99 3.24 2bweS1 ILE 50 H 0.02 0.14 0.12 -0.55 8.25 7.98 2bweS1 ILE 50 HA -0.02 0.25 0.85 -0.75 4.18 4.51 2bweS1 ILE 50 HB 0.01 -0.02 0.05 -0.04 1.89 1.88 2bweS1 ILE 50 HG12 -0.01 0.07 -0.05 -0.04 1.49 1.46 2bweS1 ILE 50 HG13 -0.00 0.03 -0.09 -0.04 1.21 1.11 2bweS1 ILE 50 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 2bweS1 ILE 50 HD13 0.00 -0.02 -0.06 -0.04 0.88 0.77 2bweS1 LEU 51 H -0.09 0.79 0.28 -0.55 8.37 8.81 2bweS1 LEU 51 HA -0.51 0.02 0.54 -0.75 4.35 3.64 2bweS1 LEU 51 HB2 -0.09 -0.03 0.12 -0.04 1.64 1.60 2bweS1 LEU 51 HB3 -0.21 -0.00 -0.04 -0.04 1.64 1.34 2bweS1 LEU 51 HG -0.12 0.05 -0.15 -0.04 1.64 1.38 2bweS1 LEU 51 HD13 -0.00 -0.00 -0.09 -0.04 0.93 0.80 2bweS1 LEU 51 HD23 -1.08 -0.01 -0.11 -0.04 0.89 -0.35 2bweS1 LYS 52 H 0.25 0.12 0.16 -0.55 8.42 8.40 2bweS1 LYS 52 HA 0.05 0.17 0.55 -0.75 4.32 4.34 2bweS1 LYS 52 HB2 0.16 0.01 0.07 -0.04 1.87 2.07 2bweS1 LYS 52 HB3 0.07 -0.11 0.01 -0.04 1.79 1.72 2bweS1 LYS 52 HG2 0.05 -0.01 -0.02 -0.04 1.46 1.44 2bweS1 LYS 52 HG3 0.08 0.18 -0.11 -0.04 1.46 1.57 2bweS1 LYS 52 HD2 0.10 0.03 0.02 -0.04 1.69 1.80 2bweS1 LYS 52 HD3 0.06 -0.05 -0.01 -0.04 1.68 1.64 2bweS1 LYS 52 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.98 2bweS1 LYS 52 HE3 0.06 0.04 0.01 -0.04 2.99 3.05 2bweS1 ASP 53 H 0.04 0.18 0.14 -0.55 8.40 8.21 2bweS1 ASP 53 HA 0.05 0.08 0.10 -0.75 4.63 4.10 2bweS1 ASP 53 HB2 0.02 0.01 0.14 -0.04 2.71 2.84 2bweS1 ASP 53 HB3 0.02 -0.03 -0.01 -0.04 2.70 2.65 2bweS1 ASP 54 H 0.04 0.13 -0.11 -0.55 8.40 7.91 2bweS1 ASP 54 HA 0.03 0.12 0.71 -0.75 4.63 4.73 2bweS1 ASP 54 HB2 0.01 0.05 0.20 -0.04 2.71 2.93 2bweS1 ASP 54 HB3 0.02 0.00 0.05 -0.04 2.70 2.73 2bweS1 GLN 55 H 0.08 0.28 -0.43 -0.55 8.47 7.85 2bweS1 GLN 55 HA -0.01 0.18 0.89 -0.75 4.36 4.66 2bweS1 GLN 55 HB2 0.21 0.14 0.01 -0.04 2.15 2.47 2bweS1 GLN 55 HB3 -0.12 0.07 -0.01 -0.04 2.02 1.92 2bweS1 GLN 55 HG2 0.05 -0.15 -0.32 -0.04 2.40 1.94 2bweS1 GLN 55 HG3 0.07 0.02 -0.05 -0.04 2.39 2.39 2bweS1 GLN 55 HE21 -0.03 0.02 -0.01 -0.04 6.97 6.91 2bweS1 GLN 55 HE22 0.00 -0.06 -0.09 -0.04 7.69 7.50 2bweS1 THR 56 H -0.07 0.14 0.12 -0.55 8.28 7.93 2bweS1 THR 56 HA -0.00 0.23 0.54 -0.75 4.39 4.40 2bweS1 THR 56 HB -0.05 0.01 0.09 -0.04 4.32 4.32 2bweS1 THR 56 HG23 -0.03 0.05 -0.05 -0.04 1.22 1.15 2bweS1 VAL 57 H -0.01 0.68 0.23 -0.55 8.24 8.59 2bweS1 VAL 57 HA 0.12 0.01 0.25 -0.75 4.13 3.76 2bweS1 VAL 57 HB -0.13 0.19 0.11 -0.04 2.12 2.25 2bweS1 VAL 57 HG13 -0.30 -0.02 -0.20 -0.04 0.97 0.41 2bweS1 VAL 57 HG23 -0.14 0.03 -0.08 -0.04 0.95 0.72 2bweS1 GLU 58 H -0.07 0.21 -0.28 -0.55 8.60 7.91 2bweS1 GLU 58 HA -0.09 0.11 0.50 -0.75 4.29 4.06 2bweS1 GLU 58 HB2 -0.05 0.02 0.04 -0.04 2.09 2.06 2bweS1 GLU 58 HB3 -0.07 0.12 0.02 -0.04 1.99 2.02 2bweS1 GLU 58 HG2 -0.06 -0.03 -0.18 -0.04 2.34 2.03 2bweS1 GLU 58 HG3 -0.09 0.04 -0.54 -0.04 2.34 1.72 2bweS1 SER 59 H -0.17 0.37 -0.33 -0.55 8.46 7.78 2bweS1 SER 59 HA -0.31 0.06 0.46 -0.75 4.49 3.95 2bweS1 SER 59 HB2 -0.32 -0.01 0.11 -0.04 3.95 3.69 2bweS1 SER 59 HB3 -0.24 -0.14 0.16 -0.04 3.93 3.66 2bweS1 TYR 60 H -0.14 0.26 -0.48 -0.55 8.29 7.38 2bweS1 TYR 60 HA -0.12 0.15 0.52 -0.75 4.56 4.36 2bweS1 TYR 60 HB2 -0.12 0.13 0.03 -0.04 3.06 3.05 2bweS1 TYR 60 HB3 0.05 -0.01 0.04 -0.04 2.98 3.02 2bweS1 TYR 60 HD2 0.01 0.08 -0.06 -0.04 7.15 7.14 2bweS1 TYR 60 HE2 0.03 0.03 -0.09 -0.04 6.85 6.77 2bweS1 HIS 61 H -0.22 0.26 -0.53 -0.55 8.41 7.39 2bweS1 HIS 61 HA -0.02 0.09 0.21 -0.75 4.63 4.16 2bweS1 HIS 61 HB2 0.13 0.19 0.04 -0.04 3.26 3.57 2bweS1 HIS 61 HB3 0.04 -0.07 0.12 -0.04 3.20 3.25 2bweS1 HIS 61 HD2 -0.01 -0.02 -0.01 -0.04 6.97 6.88 2bweS1 HIS 61 HE1 0.01 -0.05 -0.02 -0.04 7.75 7.64 2bweS1 ILE 62 H -0.12 0.07 -0.32 -0.55 8.25 7.33 2bweS1 ILE 62 HA -0.48 -0.00 0.36 -0.75 4.18 3.30 2bweS1 ILE 62 HB -0.27 0.01 0.04 -0.04 1.89 1.62 2bweS1 ILE 62 HG12 -1.57 0.00 -0.07 -0.04 1.49 -0.18 2bweS1 ILE 62 HG13 -0.62 -0.02 -0.13 -0.04 1.21 0.40 2bweS1 ILE 62 HG23 -0.29 -0.00 -0.22 -0.04 0.93 0.38 2bweS1 ILE 62 HD13 -0.24 0.02 -0.04 -0.04 0.88 0.58 2bweS1 GLN 63 H -0.44 0.09 0.24 -0.55 8.47 7.81 2bweS1 GLN 63 HA -0.17 0.07 0.60 -0.75 4.36 4.11 2bweS1 GLN 63 HB2 -1.16 0.00 0.05 -0.04 2.15 1.00 2bweS1 GLN 63 HB3 -0.19 -0.02 0.15 -0.04 2.02 1.92 2bweS1 GLN 63 HG2 -0.16 0.25 0.18 -0.04 2.40 2.63 2bweS1 GLN 63 HG3 -0.10 -0.05 0.08 -0.04 2.39 2.28 2bweS1 GLN 63 HE21 0.01 -0.08 0.00 -0.04 6.97 6.86 2bweS1 GLN 63 HE22 0.03 0.31 0.04 -0.04 7.69 8.03 2bweS1 ASP 64 H -0.08 0.11 0.16 -0.55 8.40 8.04 2bweS1 ASP 64 HA -0.01 -0.02 0.63 -0.75 4.63 4.47 2bweS1 ASP 64 HB2 -0.02 0.01 0.22 -0.04 2.71 2.88 2bweS1 ASP 64 HB3 0.02 0.01 0.08 -0.04 2.70 2.78 2bweS1 GLY 65 H 0.11 0.55 0.35 -0.55 8.43 8.89 2bweS1 GLY 65 HA2 0.26 0.01 0.38 -0.51 4.01 4.15 2bweS1 GLY 65 HA3 0.18 0.05 0.41 -0.51 4.01 4.15 2bweS1 HIS 66 H 0.29 0.28 -0.29 -0.55 8.41 8.15 2bweS1 HIS 66 HA 0.11 0.10 0.71 -0.75 4.63 4.80 2bweS1 HIS 66 HB2 0.15 0.12 0.01 -0.04 3.26 3.50 2bweS1 HIS 66 HB3 0.39 0.04 -0.02 -0.04 3.20 3.57 2bweS1 HIS 66 HD2 0.09 0.10 -0.37 -0.04 6.97 6.73 2bweS1 HIS 66 HE1 0.14 0.01 0.03 -0.04 7.75 7.89 2bweS1 SER 67 H 0.14 0.12 0.17 -0.55 8.46 8.35 2bweS1 SER 67 HA 0.21 0.25 0.82 -0.75 4.49 5.01 2bweS1 SER 67 HB2 0.07 -0.05 0.08 -0.04 3.95 4.01 2bweS1 SER 67 HB3 -0.07 0.04 -0.17 -0.04 3.93 3.68 2bweS1 VAL 68 H 0.22 0.78 0.31 -0.55 8.24 9.00 2bweS1 VAL 68 HA 0.42 0.10 0.79 -0.75 4.13 4.69 2bweS1 VAL 68 HB 0.28 0.04 0.11 -0.04 2.12 2.52 2bweS1 VAL 68 HG13 0.22 -0.00 -0.26 -0.04 0.97 0.89 2bweS1 VAL 68 HG23 0.18 -0.01 -0.12 -0.04 0.95 0.96 2bweS1 HIS 69 H 0.40 0.63 0.27 -0.55 8.41 9.16 2bweS1 HIS 69 HA 0.11 0.05 0.88 -0.75 4.63 4.92 2bweS1 HIS 69 HB2 0.06 0.03 0.20 -0.04 3.26 3.51 2bweS1 HIS 69 HB3 0.05 0.04 0.01 -0.04 3.20 3.26 2bweS1 HIS 69 HD2 0.03 0.02 -0.07 -0.04 6.97 6.91 2bweS1 HIS 69 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.65 2bweS1 LEU 70 H 0.14 0.98 0.41 -0.55 8.37 9.35 2bweS1 LEU 70 HA 0.05 0.18 0.88 -0.75 4.35 4.70 2bweS1 LEU 70 HB2 0.02 -0.00 -0.16 -0.04 1.64 1.46 2bweS1 LEU 70 HB3 0.15 0.05 -0.00 -0.04 1.64 1.79 2bweS1 LEU 70 HG 0.03 -0.07 -0.21 -0.04 1.64 1.35 2bweS1 LEU 70 HD13 -0.04 0.01 -0.34 -0.04 0.93 0.52 2bweS1 LEU 70 HD23 -0.17 0.00 -0.19 -0.04 0.89 0.49 2bweS1 VAL 71 H 0.04 0.80 0.27 -0.55 8.24 8.80 2bweS1 VAL 71 HA 0.05 0.08 1.00 -0.75 4.13 4.51 2bweS1 VAL 71 HB 0.02 0.03 0.18 -0.04 2.12 2.32 2bweS1 VAL 71 HG13 0.02 0.01 -0.08 -0.04 0.97 0.89 2bweS1 VAL 71 HG23 0.05 -0.02 -0.07 -0.04 0.95 0.87 2bweS1 LYS 72 H 0.03 0.10 0.12 -0.55 8.42 8.12 2bweS1 LYS 72 HA -0.01 0.21 0.61 -0.75 4.32 4.38 2bweS1 LYS 72 HB2 0.01 -0.01 -0.00 -0.04 1.87 1.83 2bweS1 LYS 72 HB3 -0.01 0.02 0.02 -0.04 1.79 1.78 2bweS1 LYS 72 HG2 0.03 -0.00 -0.03 -0.04 1.46 1.42 2bweS1 LYS 72 HG3 0.05 -0.03 0.11 -0.04 1.46 1.54 2bweS1 LYS 72 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 2bweS1 LYS 72 HD3 0.05 0.00 -0.02 -0.04 1.68 1.67 2bweS1 LYS 72 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 2bweS1 LYS 72 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 2bweS1 SER 73 H -0.01 0.59 0.39 -0.55 8.46 8.88 2bweS1 SER 73 HA 0.00 0.14 0.93 -0.75 4.49 4.80 2bweS1 SER 73 HB2 -0.01 0.03 -0.08 -0.04 3.95 3.85 2bweS1 SER 73 HB3 -0.00 -0.09 0.03 -0.04 3.93 3.83 2bweS1 GLN 74 H -0.00 0.16 0.07 -0.55 8.47 8.15 2bweS1 GLN 74 HA -0.00 0.04 0.17 -0.75 4.36 3.81 2bweS1 GLN 74 HB2 -0.01 0.35 0.66 -0.04 2.15 3.11 2bweS1 GLN 74 HB3 -0.01 -0.06 0.14 -0.04 2.02 2.05 2bweS1 GLN 74 HG2 -0.01 -0.09 -0.07 -0.04 2.40 2.20 2bweS1 GLN 74 HG3 -0.01 0.14 -0.21 -0.04 2.39 2.27 2bweS1 GLN 74 HE21 -0.01 -0.07 0.02 -0.04 6.97 6.87 2bweS1 GLN 74 HE22 -0.01 -0.04 0.00 -0.04 7.69 7.60