============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 5 1.040 20.521 32.773 33.414 -99.200 -91.000 TRP6 5 1.020 21.736 34.429 32.267 -99.200 -91.000 TYR 10 0.840 8.425 38.284 27.413 -99.200 -91.000 TRP 25 1.040 3.760 35.867 27.948 -99.200 -91.000 TRP6 25 1.020 2.985 34.597 29.783 -99.200 -91.000 HIS 31 0.900 7.751 21.952 26.933 -99.200 -91.000 TYR 35 0.840 2.786 32.101 20.594 -99.200 -91.000 PHE 42 1.000 -0.567 35.372 15.035 -99.200 -91.000 TYR 53 0.840 8.590 39.622 9.800 -99.200 -91.000 HIS 54 0.900 1.817 34.022 11.045 -99.200 -91.000 HIS 56 0.900 6.006 27.953 18.261 -99.200 -91.000 TRP 59 1.040 12.412 29.714 25.615 -99.200 -91.000 TRP6 59 1.020 14.736 30.024 25.368 -99.200 -91.000 TYR 62 0.840 9.466 20.609 36.457 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p05A1 LYS 9 HA -0.01 -0.03 0.17 -0.75 4.32 3.69 2p05A1 LYS 9 HB2 0.11 0.04 0.04 -0.04 1.87 2.01 2p05A1 LYS 9 HB3 0.28 0.01 -0.08 -0.04 1.79 1.96 2p05A1 LYS 9 HG2 -0.05 -0.04 0.04 -0.04 1.46 1.37 2p05A1 LYS 9 HG3 0.03 0.03 0.02 -0.04 1.46 1.50 2p05A1 LYS 9 HD2 0.14 -0.01 -0.02 -0.04 1.69 1.75 2p05A1 LYS 9 HD3 0.03 0.03 -0.01 -0.04 1.68 1.69 2p05A1 LYS 9 HE2 0.11 0.02 -0.01 -0.04 2.99 3.08 2p05A1 LYS 9 HE3 0.16 -0.01 -0.01 -0.04 2.99 3.08 2p05A1 LYS 10 H 0.10 0.28 0.09 -0.55 8.42 8.34 2p05A1 LYS 10 HA 0.26 0.08 0.45 -0.75 4.32 4.35 2p05A1 LYS 10 HB2 0.09 0.02 0.13 -0.04 1.87 2.06 2p05A1 LYS 10 HB3 0.06 -0.02 0.04 -0.04 1.79 1.83 2p05A1 LYS 10 HG2 0.09 -0.08 -0.08 -0.04 1.46 1.35 2p05A1 LYS 10 HG3 0.10 0.01 0.08 -0.04 1.46 1.61 2p05A1 LYS 10 HD2 0.08 0.10 0.08 -0.04 1.69 1.91 2p05A1 LYS 10 HD3 0.07 -0.08 -0.07 -0.04 1.68 1.55 2p05A1 LYS 10 HE2 0.11 0.40 0.25 -0.04 2.99 3.71 2p05A1 LYS 10 HE3 0.12 -0.11 0.05 -0.04 2.99 3.01 2p05A1 THR 11 H 0.02 0.20 -0.17 -0.55 8.28 7.78 2p05A1 THR 11 HA -0.04 0.06 0.36 -0.75 4.39 4.02 2p05A1 THR 11 HB -0.05 0.04 0.02 -0.04 4.32 4.29 2p05A1 THR 11 HG23 -0.09 0.02 -0.14 -0.04 1.22 0.96 2p05A1 ASN 12 H -0.07 0.24 -0.44 -0.55 8.53 7.72 2p05A1 ASN 12 HA -0.17 0.10 0.58 -0.75 4.76 4.51 2p05A1 ASN 12 HB2 -0.27 0.11 0.06 -0.04 2.88 2.73 2p05A1 ASN 12 HB3 -0.40 0.01 0.00 -0.04 2.79 2.36 2p05A1 ASN 12 HD21 -0.13 0.01 -0.02 -0.04 7.03 6.85 2p05A1 ASN 12 HD22 -0.18 0.00 0.03 -0.04 7.74 7.55 2p05A1 TRP 13 H 0.08 0.40 -0.28 -0.55 7.97 7.62 2p05A1 TRP 13 HA -0.08 0.08 0.69 -0.75 4.62 4.56 2p05A1 TRP 13 HB2 -0.06 0.16 0.26 -0.04 3.23 3.56 2p05A1 TRP 13 HB3 -0.07 -0.03 0.04 -0.04 3.23 3.12 2p05A1 TRP 13 HD1 -0.02 0.08 -0.20 -0.04 7.22 7.04 2p05A1 TRP 13 HE1 -0.01 -0.02 -0.05 -0.04 10.20 10.07 2p05A1 TRP 13 HE3 -0.05 -0.06 0.08 -0.04 7.59 7.52 2p05A1 TRP 13 HZ2 -0.01 -0.00 -0.02 -0.04 7.44 7.36 2p05A1 TRP 13 HZ3 -0.02 0.01 -0.00 -0.04 7.13 7.08 2p05A1 TRP 13 HH2 -0.01 0.01 -0.01 -0.04 7.19 7.13 2p05A1 LEU 14 H 0.03 0.56 0.07 -0.55 8.37 8.48 2p05A1 LEU 14 HA -0.37 0.05 0.42 -0.75 4.35 3.70 2p05A1 LEU 14 HB2 -0.12 0.06 0.12 -0.04 1.64 1.67 2p05A1 LEU 14 HB3 -0.24 0.00 -0.06 -0.04 1.64 1.30 2p05A1 LEU 14 HG -0.03 0.08 0.01 -0.04 1.64 1.66 2p05A1 LEU 14 HD13 -0.03 0.01 -0.10 -0.04 0.93 0.77 2p05A1 LEU 14 HD23 -0.46 -0.01 -0.01 -0.04 0.89 0.37 2p05A1 LYS 15 H -0.13 0.33 -0.38 -0.55 8.42 7.68 2p05A1 LYS 15 HA -0.16 0.05 0.37 -0.75 4.32 3.82 2p05A1 LYS 15 HB2 -0.18 -0.03 0.05 -0.04 1.87 1.67 2p05A1 LYS 15 HB3 -0.15 0.17 0.17 -0.04 1.79 1.93 2p05A1 LYS 15 HG2 -0.15 -0.02 -0.01 -0.04 1.46 1.24 2p05A1 LYS 15 HG3 -0.13 0.08 -0.43 -0.04 1.46 0.94 2p05A1 LYS 15 HD2 -0.10 -0.01 -0.04 -0.04 1.69 1.49 2p05A1 LYS 15 HD3 -0.13 -0.03 -0.03 -0.04 1.68 1.46 2p05A1 LYS 15 HE2 -0.10 -0.01 -0.04 -0.04 2.99 2.79 2p05A1 LYS 15 HE3 -0.08 0.02 -0.09 -0.04 2.99 2.80 2p05A1 ARG 16 H -0.11 0.24 -0.45 -0.55 8.46 7.58 2p05A1 ARG 16 HA -0.08 0.02 0.33 -0.75 4.34 3.85 2p05A1 ARG 16 HB2 -0.25 0.27 0.29 -0.04 1.90 2.17 2p05A1 ARG 16 HB3 0.06 0.02 0.14 -0.04 1.80 1.98 2p05A1 ARG 16 HG2 -0.04 -0.02 -0.03 -0.04 1.67 1.55 2p05A1 ARG 16 HG3 -0.15 -0.03 0.04 -0.04 1.67 1.49 2p05A1 ARG 16 HD2 -0.98 -0.02 0.02 -0.04 3.22 2.21 2p05A1 ARG 16 HD3 -0.33 -0.03 -0.00 -0.04 3.22 2.81 2p05A1 ILE 17 H -0.01 0.70 0.01 -0.55 8.25 8.41 2p05A1 ILE 17 HA -0.00 0.01 0.40 -0.75 4.18 3.83 2p05A1 ILE 17 HB -0.04 -0.02 0.07 -0.04 1.89 1.86 2p05A1 ILE 17 HG12 -0.82 -0.07 -0.01 -0.04 1.49 0.55 2p05A1 ILE 17 HG13 -0.37 0.15 -0.09 -0.04 1.21 0.86 2p05A1 ILE 17 HG23 -0.01 0.07 0.02 -0.04 0.93 0.97 2p05A1 ILE 17 HD13 -0.22 -0.02 -0.11 -0.04 0.88 0.50 2p05A1 TYR 18 H -0.06 0.60 -0.23 -0.55 8.29 8.04 2p05A1 TYR 18 HA -0.10 0.04 0.53 -0.75 4.56 4.27 2p05A1 TYR 18 HB2 -0.25 -0.03 0.07 -0.04 3.06 2.81 2p05A1 TYR 18 HB3 -0.21 0.05 0.10 -0.04 2.98 2.88 2p05A1 TYR 18 HD2 -0.12 0.02 -0.19 -0.04 7.15 6.83 2p05A1 TYR 18 HE2 0.07 -0.01 -0.16 -0.04 6.85 6.72 2p05A1 ARG 19 H 0.02 0.47 -0.23 -0.55 8.46 8.17 2p05A1 ARG 19 HA -0.00 0.03 0.39 -0.75 4.34 4.01 2p05A1 ARG 19 HB2 -0.02 0.04 0.08 -0.04 1.90 1.96 2p05A1 ARG 19 HB3 -0.00 -0.08 0.08 -0.04 1.80 1.76 2p05A1 ARG 19 HG2 0.10 -0.07 -0.03 -0.04 1.67 1.63 2p05A1 ARG 19 HG3 -0.01 0.18 0.02 -0.04 1.67 1.82 2p05A1 ARG 19 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 2p05A1 ARG 19 HD3 -0.02 -0.06 -0.02 -0.04 3.22 3.08 2p05A1 VAL 20 H -0.03 0.33 -0.21 -0.55 8.24 7.77 2p05A1 VAL 20 HA -0.02 0.18 0.99 -0.75 4.13 4.52 2p05A1 VAL 20 HB 0.01 -0.06 0.11 -0.04 2.12 2.14 2p05A1 VAL 20 HG13 0.00 0.00 -0.04 -0.04 0.97 0.89 2p05A1 VAL 20 HG23 0.02 0.01 -0.06 -0.04 0.95 0.87 2p05A1 ARG 21 H -0.09 0.35 -0.19 -0.55 8.46 7.98 2p05A1 ARG 21 HA -0.02 0.27 1.21 -0.75 4.34 5.04 2p05A1 ARG 21 HB2 0.00 0.03 0.00 -0.04 1.90 1.89 2p05A1 ARG 21 HB3 0.02 -0.06 0.02 -0.04 1.80 1.73 2p05A1 ARG 21 HG2 -0.06 0.32 0.17 -0.04 1.67 2.06 2p05A1 ARG 21 HG3 -0.02 -0.07 0.06 -0.04 1.67 1.60 2p05A1 ARG 21 HD2 0.06 -0.02 -0.03 -0.04 3.22 3.18 2p05A1 ARG 21 HD3 0.07 -0.05 -0.04 -0.04 3.22 3.15 2p05A1 PRO 22 HA -0.07 0.05 0.31 -0.51 4.44 4.22 2p05A1 PRO 22 HB2 -0.02 -0.07 -0.26 -0.04 2.28 1.90 2p05A1 PRO 22 HB3 -0.02 0.14 -0.25 -0.04 2.02 1.85 2p05A1 PRO 22 HG2 -0.01 0.01 -0.01 -0.04 2.03 1.98 2p05A1 PRO 22 HG3 -0.02 0.06 -0.05 -0.04 2.03 1.98 2p05A1 PRO 22 HD2 -0.01 0.02 0.12 -0.04 3.68 3.76 2p05A1 PRO 22 HD3 -0.02 0.50 -0.09 -0.04 3.65 3.99 2p05A1 CYS 23 H -0.02 0.64 0.05 -0.55 8.50 8.62 2p05A1 CYS 23 HA 0.02 0.21 0.53 -0.75 4.58 4.58 2p05A1 CYS 23 HB2 0.01 0.16 0.05 -0.04 2.97 3.16 2p05A1 CYS 23 HB3 -0.01 -0.17 0.12 -0.04 2.97 2.87 2p05A1 VAL 24 H 0.02 0.51 0.30 -0.55 8.24 8.53 2p05A1 VAL 24 HA -0.01 0.18 0.45 -0.75 4.13 4.00 2p05A1 VAL 24 HB 0.07 -0.01 0.04 -0.04 2.12 2.18 2p05A1 VAL 24 HG13 0.10 0.04 0.06 -0.04 0.97 1.13 2p05A1 VAL 24 HG23 0.07 0.04 -0.06 -0.04 0.95 0.96 2p05A1 LYS 25 H -0.11 -0.07 -0.16 -0.55 8.42 7.52 2p05A1 LYS 25 HA -0.43 0.24 0.66 -0.75 4.32 4.03 2p05A1 LYS 25 HB2 -0.29 0.01 -0.01 -0.04 1.87 1.54 2p05A1 LYS 25 HB3 -0.10 -0.16 0.06 -0.04 1.79 1.55 2p05A1 LYS 25 HG2 -0.08 -0.00 -0.05 -0.04 1.46 1.29 2p05A1 LYS 25 HG3 -0.10 0.01 -0.15 -0.04 1.46 1.18 2p05A1 LYS 25 HD2 -0.25 0.08 0.05 -0.04 1.69 1.53 2p05A1 LYS 25 HD3 -0.68 -0.01 -0.04 -0.04 1.68 0.91 2p05A1 LYS 25 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.92 2p05A1 LYS 25 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2p05A1 CYS 26 H -0.05 -0.09 -0.05 -0.55 8.50 7.76 2p05A1 CYS 26 HA -0.04 0.31 0.72 -0.75 4.58 4.81 2p05A1 CYS 26 HB2 -0.01 0.08 0.13 -0.04 2.97 3.13 2p05A1 CYS 26 HB3 -0.02 -0.02 0.01 -0.04 2.97 2.90 2p05A1 LYS 27 H -0.03 0.28 -0.23 -0.55 8.42 7.89 2p05A1 LYS 27 HA -0.01 0.23 0.22 -0.75 4.32 3.99 2p05A1 LYS 27 HB2 -0.01 0.10 -0.57 -0.04 1.87 1.34 2p05A1 LYS 27 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.77 2p05A1 LYS 27 HG2 -0.01 0.01 -0.05 -0.04 1.46 1.37 2p05A1 LYS 27 HG3 -0.03 0.06 -0.30 -0.04 1.46 1.15 2p05A1 LYS 27 HD2 -0.01 -0.01 -0.17 -0.04 1.69 1.46 2p05A1 LYS 27 HD3 -0.00 -0.05 -0.07 -0.04 1.68 1.52 2p05A1 LYS 27 HE2 -0.02 0.07 -0.04 -0.04 2.99 2.96 2p05A1 LYS 27 HE3 0.01 -0.08 -0.02 -0.04 2.99 2.85 2p05A1 VAL 28 H -0.01 -0.18 -0.70 -0.55 8.24 6.81 2p05A1 VAL 28 HA -0.00 0.28 0.98 -0.75 4.13 4.63 2p05A1 VAL 28 HB 0.00 -0.17 0.12 -0.04 2.12 2.03 2p05A1 VAL 28 HG13 0.00 -0.00 -0.12 -0.04 0.97 0.81 2p05A1 VAL 28 HG23 -0.00 0.07 -0.03 -0.04 0.95 0.95 2p05A1 ALA 29 H 0.01 -0.07 0.09 -0.55 8.40 7.88 2p05A1 ALA 29 HA 0.02 0.16 0.41 -0.75 4.34 4.17 2p05A1 ALA 29 HB3 0.03 -0.03 0.15 -0.04 1.41 1.52 2p05A1 PRO 30 HA -0.10 0.21 0.61 -0.51 4.44 4.65 2p05A1 PRO 30 HB2 0.11 0.11 0.02 -0.04 2.28 2.48 2p05A1 PRO 30 HB3 -0.02 0.12 0.09 -0.04 2.02 2.18 2p05A1 PRO 30 HG2 0.16 -0.03 0.05 -0.04 2.03 2.17 2p05A1 PRO 30 HG3 0.12 0.05 0.07 -0.04 2.03 2.23 2p05A1 PRO 30 HD2 0.06 -0.04 0.24 -0.04 3.68 3.90 2p05A1 PRO 30 HD3 0.04 0.21 0.17 -0.04 3.65 4.03 2p05A1 ARG 31 H -0.28 0.29 0.07 -0.55 8.46 7.98 2p05A1 ARG 31 HA 0.08 -0.18 -0.02 -0.75 4.34 3.47 2p05A1 ARG 31 HB2 -0.10 0.01 0.03 -0.04 1.90 1.80 2p05A1 ARG 31 HB3 0.17 0.24 -0.03 -0.04 1.80 2.14 2p05A1 ARG 31 HG2 0.09 0.06 -0.27 -0.04 1.67 1.51 2p05A1 ARG 31 HG3 0.02 -0.28 -0.35 -0.04 1.67 1.02 2p05A1 ARG 31 HD2 -0.04 0.29 -0.37 -0.04 3.22 3.06 2p05A1 ARG 31 HD3 -0.13 0.05 0.03 -0.04 3.22 3.13 2p05A1 ASN 32 H 0.21 0.29 -0.04 -0.55 8.53 8.44 2p05A1 ASN 32 HA 0.27 0.10 0.71 -0.75 4.76 5.08 2p05A1 ASN 32 HB2 0.06 -0.10 0.02 -0.04 2.88 2.81 2p05A1 ASN 32 HB3 0.15 -0.00 0.02 -0.04 2.79 2.91 2p05A1 ASN 32 HD21 -0.17 0.02 0.03 -0.04 7.03 6.87 2p05A1 ASN 32 HD22 -0.27 -0.01 -0.01 -0.04 7.74 7.41 2p05A1 TRP 33 H -0.11 0.29 0.26 -0.55 7.97 7.87 2p05A1 TRP 33 HA 0.02 0.20 0.84 -0.75 4.62 4.93 2p05A1 TRP 33 HB2 0.03 0.03 0.05 -0.04 3.23 3.30 2p05A1 TRP 33 HB3 0.21 0.09 -0.20 -0.04 3.23 3.28 2p05A1 TRP 33 HD1 0.21 0.17 -0.12 -0.04 7.22 7.43 2p05A1 TRP 33 HE1 -0.03 0.00 -0.02 -0.04 10.20 10.11 2p05A1 TRP 33 HE3 -0.02 0.03 -0.33 -0.04 7.59 7.23 2p05A1 TRP 33 HZ2 -0.06 0.00 -0.03 -0.04 7.44 7.31 2p05A1 TRP 33 HZ3 -0.03 -0.03 -0.11 -0.04 7.13 6.92 2p05A1 TRP 33 HH2 -0.04 0.00 -0.04 -0.04 7.19 7.07 2p05A1 LYS 34 H 0.14 0.50 0.34 -0.55 8.42 8.84 2p05A1 LYS 34 HA -0.34 0.11 0.38 -0.75 4.32 3.72 2p05A1 LYS 34 HB2 -0.07 0.02 0.07 -0.04 1.87 1.85 2p05A1 LYS 34 HB3 -0.01 0.08 0.01 -0.04 1.79 1.83 2p05A1 LYS 34 HG2 0.09 -0.00 -0.07 -0.04 1.46 1.44 2p05A1 LYS 34 HG3 -0.00 -0.08 -0.08 -0.04 1.46 1.26 2p05A1 LYS 34 HD2 0.00 -0.04 -0.09 -0.04 1.69 1.53 2p05A1 LYS 34 HD3 -0.00 0.04 -0.14 -0.04 1.68 1.54 2p05A1 LYS 34 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 2p05A1 LYS 34 HE3 0.11 -0.01 -0.06 -0.04 2.99 3.00 2p05A1 VAL 35 H 0.05 0.18 0.06 -0.55 8.24 7.98 2p05A1 VAL 35 HA 0.20 0.26 1.05 -0.75 4.13 4.89 2p05A1 VAL 35 HB 0.22 -0.04 0.14 -0.04 2.12 2.39 2p05A1 VAL 35 HG13 0.12 0.01 -0.20 -0.04 0.97 0.86 2p05A1 VAL 35 HG23 0.30 0.01 -0.08 -0.04 0.95 1.14 2p05A1 LYS 36 H 0.10 0.39 0.09 -0.55 8.42 8.44 2p05A1 LYS 36 HA 0.03 0.08 0.64 -0.75 4.32 4.31 2p05A1 LYS 36 HB2 0.01 0.00 0.01 -0.04 1.87 1.85 2p05A1 LYS 36 HB3 0.02 -0.03 0.12 -0.04 1.79 1.86 2p05A1 LYS 36 HG2 -0.03 -0.03 -0.07 -0.04 1.46 1.29 2p05A1 LYS 36 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 2p05A1 LYS 36 HD2 -0.04 0.01 -0.04 -0.04 1.69 1.58 2p05A1 LYS 36 HD3 -0.06 -0.02 -0.05 -0.04 1.68 1.52 2p05A1 LYS 36 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.87 2p05A1 LYS 36 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.85 2p05A1 ASN 37 H 0.04 0.21 0.08 -0.55 8.53 8.31 2p05A1 ASN 37 HA 0.05 0.06 0.32 -0.75 4.76 4.44 2p05A1 ASN 37 HB2 0.01 -0.06 -0.81 -0.04 2.88 1.97 2p05A1 ASN 37 HB3 0.10 -0.46 0.20 -0.04 2.79 2.59 2p05A1 ASN 37 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.98 2p05A1 ASN 37 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.61 2p05A1 LYS 38 H 0.20 0.10 0.20 -0.55 8.42 8.37 2p05A1 LYS 38 HA 0.16 0.18 0.57 -0.75 4.32 4.48 2p05A1 LYS 38 HB2 0.15 -0.03 0.11 -0.04 1.87 2.06 2p05A1 LYS 38 HB3 0.25 0.01 0.17 -0.04 1.79 2.18 2p05A1 LYS 38 HG2 0.11 0.02 -0.83 -0.04 1.46 0.72 2p05A1 LYS 38 HG3 0.09 -0.02 -0.11 -0.04 1.46 1.38 2p05A1 LYS 38 HD2 0.16 -0.03 -0.02 -0.04 1.69 1.76 2p05A1 LYS 38 HD3 0.19 0.04 0.01 -0.04 1.68 1.88 2p05A1 LYS 38 HE2 0.08 0.01 -0.09 -0.04 2.99 2.95 2p05A1 LYS 38 HE3 0.07 -0.03 -0.04 -0.04 2.99 2.96 2p05A1 HIS 39 H 0.25 0.80 0.31 -0.55 8.41 9.21 2p05A1 HIS 39 HA 0.11 0.12 1.03 -0.75 4.63 5.14 2p05A1 HIS 39 HB2 0.05 0.04 0.10 -0.04 3.26 3.41 2p05A1 HIS 39 HB3 0.07 0.01 -0.09 -0.04 3.20 3.15 2p05A1 HIS 39 HD2 0.03 -0.20 -0.33 -0.04 6.97 6.42 2p05A1 HIS 39 HE1 -0.00 0.02 -0.07 -0.04 7.75 7.65 2p05A1 LEU 40 H 0.20 1.06 0.41 -0.55 8.37 9.49 2p05A1 LEU 40 HA 0.20 0.19 1.06 -0.75 4.35 5.05 2p05A1 LEU 40 HB2 0.11 -0.01 0.00 -0.04 1.64 1.69 2p05A1 LEU 40 HB3 0.16 0.03 0.14 -0.04 1.64 1.93 2p05A1 LEU 40 HG 0.19 0.02 -0.43 -0.04 1.64 1.38 2p05A1 LEU 40 HD13 0.05 0.01 -0.13 -0.04 0.93 0.82 2p05A1 LEU 40 HD23 -0.13 -0.01 -0.10 -0.04 0.89 0.61 2p05A1 ARG 41 H 0.14 0.49 0.28 -0.55 8.46 8.82 2p05A1 ARG 41 HA 0.11 0.35 0.98 -0.75 4.34 5.03 2p05A1 ARG 41 HB2 -0.09 -0.04 0.04 -0.04 1.90 1.77 2p05A1 ARG 41 HB3 -0.23 -0.09 0.23 -0.04 1.80 1.67 2p05A1 ARG 41 HG2 -0.89 -0.03 -0.30 -0.04 1.67 0.40 2p05A1 ARG 41 HG3 -0.26 0.08 -0.16 -0.04 1.67 1.29 2p05A1 ARG 41 HD2 -0.36 -0.04 -0.07 -0.04 3.22 2.71 2p05A1 ARG 41 HD3 -0.86 0.00 -0.14 -0.04 3.22 2.18 2p05A1 ILE 42 H 0.27 0.52 0.28 -0.55 8.25 8.78 2p05A1 ILE 42 HA 0.23 0.17 1.09 -0.75 4.18 4.92 2p05A1 ILE 42 HB 0.38 -0.09 0.17 -0.04 1.89 2.32 2p05A1 ILE 42 HG12 0.30 0.02 -0.09 -0.04 1.49 1.68 2p05A1 ILE 42 HG13 0.28 -0.09 -0.23 -0.04 1.21 1.14 2p05A1 ILE 42 HG23 0.22 0.08 -0.06 -0.04 0.93 1.12 2p05A1 ILE 42 HD13 -0.03 0.01 -0.07 -0.04 0.88 0.75 2p05A1 TYR 43 H 0.15 0.43 0.20 -0.55 8.29 8.51 2p05A1 TYR 43 HA 0.17 0.10 0.69 -0.75 4.56 4.77 2p05A1 TYR 43 HB2 0.04 0.04 0.05 -0.04 3.06 3.15 2p05A1 TYR 43 HB3 -0.03 -0.09 0.17 -0.04 2.98 2.99 2p05A1 TYR 43 HD2 0.01 0.07 -0.23 -0.04 7.15 6.96 2p05A1 TYR 43 HE2 -0.18 0.00 -0.18 -0.04 6.85 6.45 2p05A1 ASN 44 H 0.26 0.42 0.18 -0.55 8.53 8.84 2p05A1 ASN 44 HA 0.15 0.17 0.46 -0.75 4.76 4.79 2p05A1 ASN 44 HB2 0.21 0.15 0.06 -0.04 2.88 3.26 2p05A1 ASN 44 HB3 0.18 -0.10 0.03 -0.04 2.79 2.85 2p05A1 ASN 44 HD21 0.11 -0.02 -0.11 -0.04 7.03 6.97 2p05A1 ASN 44 HD22 0.13 -0.00 -0.02 -0.04 7.74 7.81 2p05A1 MET 45 H 0.15 0.13 -0.09 -0.55 8.47 8.11 2p05A1 MET 45 HA 0.08 0.08 1.06 -0.75 4.52 4.97 2p05A1 MET 45 HB2 0.17 0.04 -0.02 -0.04 2.15 2.29 2p05A1 MET 45 HB3 0.11 -0.10 -0.07 -0.04 2.03 1.93 2p05A1 MET 45 HG2 0.03 -0.19 -0.07 -0.04 2.63 2.36 2p05A1 MET 45 HG3 0.18 0.15 -0.30 -0.04 2.56 2.54 2p05A1 MET 45 HE3 0.43 0.03 -0.21 -0.04 2.10 2.31 2p05A1 CYS 46 H 0.06 0.02 0.12 -0.55 8.50 8.15 2p05A1 CYS 46 HA 0.09 0.25 0.44 -0.75 4.58 4.61 2p05A1 CYS 46 HB2 0.06 0.07 0.20 -0.04 2.97 3.26 2p05A1 CYS 46 HB3 0.05 0.22 0.09 -0.04 2.97 3.29 2p05A1 LYS 47 H 0.06 0.25 0.17 -0.55 8.42 8.34 2p05A1 LYS 47 HA 0.04 0.17 0.65 -0.75 4.32 4.42 2p05A1 LYS 47 HB2 0.01 0.06 0.16 -0.04 1.87 2.06 2p05A1 LYS 47 HB3 0.03 0.01 0.08 -0.04 1.79 1.87 2p05A1 LYS 47 HG2 0.00 0.05 0.02 -0.04 1.46 1.49 2p05A1 LYS 47 HG3 0.04 -0.06 0.04 -0.04 1.46 1.44 2p05A1 LYS 47 HD2 -0.06 -0.00 0.09 -0.04 1.69 1.67 2p05A1 LYS 47 HD3 -0.06 0.05 0.05 -0.04 1.68 1.68 2p05A1 LYS 47 HE2 0.11 -0.07 0.05 -0.04 2.99 3.04 2p05A1 LYS 47 HE3 -0.06 0.04 0.02 -0.04 2.99 2.95 2p05A1 THR 48 H 0.05 0.08 -0.10 -0.55 8.28 7.76 2p05A1 THR 48 HA 0.04 0.16 0.25 -0.75 4.39 4.08 2p05A1 THR 48 HB 0.02 0.07 0.02 -0.04 4.32 4.39 2p05A1 THR 48 HG23 0.02 0.02 0.01 -0.04 1.22 1.24 2p05A1 CYS 49 H 0.06 0.00 -0.23 -0.55 8.50 7.79 2p05A1 CYS 49 HA 0.03 0.14 0.41 -0.75 4.58 4.41 2p05A1 CYS 49 HB2 0.05 -0.05 0.01 -0.04 2.97 2.94 2p05A1 CYS 49 HB3 0.03 0.07 -0.04 -0.04 2.97 2.98 2p05A1 PHE 50 H 0.18 0.27 -0.52 -0.55 8.34 7.71 2p05A1 PHE 50 HA 0.01 0.05 0.45 -0.75 4.62 4.39 2p05A1 PHE 50 HB2 -0.07 0.06 0.06 -0.04 3.15 3.17 2p05A1 PHE 50 HB3 -0.08 0.05 0.14 -0.04 3.06 3.14 2p05A1 PHE 50 HD2 -0.18 -0.01 -0.04 -0.04 7.28 7.00 2p05A1 PHE 50 HE2 -0.70 -0.00 -0.01 -0.04 7.38 6.62 2p05A1 PHE 50 HZ -0.25 0.02 -0.02 -0.04 7.32 7.03 2p05A1 ASN 51 H 0.11 0.52 -0.01 -0.55 8.53 8.60 2p05A1 ASN 51 HA -0.17 0.03 0.49 -0.75 4.76 4.36 2p05A1 ASN 51 HB2 0.01 0.09 0.14 -0.04 2.88 3.09 2p05A1 ASN 51 HB3 -0.02 -0.01 -0.00 -0.04 2.79 2.72 2p05A1 ASN 51 HD21 0.03 -0.03 0.01 -0.04 7.03 7.00 2p05A1 ASN 51 HD22 0.02 -0.02 0.01 -0.04 7.74 7.71 2p05A1 ASN 52 H -0.01 0.43 -0.28 -0.55 8.53 8.12 2p05A1 ASN 52 HA -0.02 0.03 0.50 -0.75 4.76 4.52 2p05A1 ASN 52 HB2 0.00 0.06 0.11 -0.04 2.88 3.01 2p05A1 ASN 52 HB3 0.01 0.08 0.10 -0.04 2.79 2.94 2p05A1 ASN 52 HD21 -0.00 0.02 -0.01 -0.04 7.03 7.00 2p05A1 ASN 52 HD22 -0.01 -0.01 0.05 -0.04 7.74 7.74 2p05A1 SER 53 H -0.03 0.49 -0.16 -0.55 8.46 8.22 2p05A1 SER 53 HA 0.02 -0.08 0.41 -0.75 4.49 4.09 2p05A1 SER 53 HB2 0.15 -0.06 0.15 -0.04 3.95 4.15 2p05A1 SER 53 HB3 0.09 0.08 0.24 -0.04 3.93 4.30 2p05A1 ILE 54 H -0.21 0.32 -0.33 -0.55 8.25 7.47 2p05A1 ILE 54 HA -0.09 0.04 0.48 -0.75 4.18 3.86 2p05A1 ILE 54 HB -0.20 0.11 0.19 -0.04 1.89 1.94 2p05A1 ILE 54 HG12 -0.18 -0.02 0.00 -0.04 1.49 1.25 2p05A1 ILE 54 HG13 -0.59 0.02 -0.03 -0.04 1.21 0.58 2p05A1 ILE 54 HG23 -0.07 -0.01 -0.10 -0.04 0.93 0.71 2p05A1 ILE 54 HD13 -0.41 -0.03 -0.03 -0.04 0.88 0.37 2p05A1 ASP 55 H -0.06 0.43 -0.01 -0.55 8.40 8.20 2p05A1 ASP 55 HA -0.03 0.02 0.42 -0.75 4.63 4.28 2p05A1 ASP 55 HB2 -0.02 0.06 0.15 -0.04 2.71 2.86 2p05A1 ASP 55 HB3 -0.02 -0.04 0.00 -0.04 2.70 2.60 2p05A1 ILE 56 H -0.02 0.50 -0.11 -0.55 8.25 8.07 2p05A1 ILE 56 HA -0.01 0.13 0.73 -0.75 4.18 4.28 2p05A1 ILE 56 HB 0.00 -0.03 0.11 -0.04 1.89 1.93 2p05A1 ILE 56 HG12 0.00 0.13 0.05 -0.04 1.49 1.64 2p05A1 ILE 56 HG13 0.01 -0.06 -0.28 -0.04 1.21 0.83 2p05A1 ILE 56 HG23 -0.00 0.02 -0.01 -0.04 0.93 0.90 2p05A1 ILE 56 HD13 0.03 -0.03 -0.08 -0.04 0.88 0.76 2p05A1 GLY 57 H -0.03 0.33 -0.27 -0.55 8.43 7.93 2p05A1 GLY 57 HA2 -0.03 0.05 0.25 -0.51 4.01 3.78 2p05A1 GLY 57 HA3 -0.02 0.09 0.48 -0.51 4.01 4.05 2p05A1 ASP 58 H -0.02 0.27 0.06 -0.55 8.40 8.16 2p05A1 ASP 58 HA -0.05 0.18 0.90 -0.75 4.63 4.90 2p05A1 ASP 58 HB2 0.02 0.09 -0.04 -0.04 2.71 2.73 2p05A1 ASP 58 HB3 0.05 -0.03 0.09 -0.04 2.70 2.77 2p05A1 ASP 59 H -0.15 0.22 0.14 -0.55 8.40 8.06 2p05A1 ASP 59 HA -0.74 0.21 0.93 -0.75 4.63 4.27 2p05A1 ASP 59 HB2 -0.85 -0.04 0.17 -0.04 2.71 1.95 2p05A1 ASP 59 HB3 -0.40 0.08 -0.09 -0.04 2.70 2.25 2p05A1 THR 60 H -0.12 0.11 -0.02 -0.55 8.28 7.70 2p05A1 THR 60 HA -0.17 0.12 0.37 -0.75 4.39 3.96 2p05A1 THR 60 HB -0.42 0.07 0.07 -0.04 4.32 3.99 2p05A1 THR 60 HG23 -0.13 -0.00 0.06 -0.04 1.22 1.10 2p05A1 TYR 61 H 0.13 -0.04 -0.44 -0.55 8.29 7.38 2p05A1 TYR 61 HA 0.09 0.29 0.75 -0.75 4.56 4.94 2p05A1 TYR 61 HB2 0.15 -0.05 -0.09 -0.04 3.06 3.03 2p05A1 TYR 61 HB3 0.13 -0.03 -0.01 -0.04 2.98 3.02 2p05A1 TYR 61 HD2 0.06 -0.00 -0.10 -0.04 7.15 7.07 2p05A1 TYR 61 HE2 0.03 0.03 -0.07 -0.04 6.85 6.80 2p05A1 HIS 62 H 0.31 0.10 -0.23 -0.55 8.41 8.04 2p05A1 HIS 62 HA 0.26 -0.04 0.57 -0.75 4.63 4.66 2p05A1 HIS 62 HB2 0.12 0.15 0.07 -0.04 3.26 3.57 2p05A1 HIS 62 HB3 0.19 -0.04 0.06 -0.04 3.20 3.37 2p05A1 HIS 62 HD2 0.26 -0.18 -0.10 -0.04 6.97 6.91 2p05A1 HIS 62 HE1 -0.11 0.03 -0.06 -0.04 7.75 7.57 2p05A1 GLY 63 H 0.23 0.10 0.24 -0.55 8.43 8.45 2p05A1 GLY 63 HA2 0.02 0.01 0.31 -0.51 4.01 3.84 2p05A1 GLY 63 HA3 0.07 0.22 0.69 -0.51 4.01 4.49 2p05A1 HIS 64 H -0.19 0.36 0.23 -0.55 8.41 8.27 2p05A1 HIS 64 HA 0.10 0.19 0.60 -0.75 4.63 4.77 2p05A1 HIS 64 HB2 -0.13 0.06 -0.17 -0.04 3.26 2.98 2p05A1 HIS 64 HB3 0.11 0.03 -0.07 -0.04 3.20 3.23 2p05A1 HIS 64 HD2 0.19 -0.02 -0.27 -0.04 6.97 6.82 2p05A1 HIS 64 HE1 0.01 -0.00 -0.11 -0.04 7.75 7.60 2p05A1 ASP 65 H 0.18 0.55 0.30 -0.55 8.40 8.89 2p05A1 ASP 65 HA -0.01 0.15 0.57 -0.75 4.63 4.58 2p05A1 ASP 65 HB2 -0.43 0.04 0.10 -0.04 2.71 2.38 2p05A1 ASP 65 HB3 -0.11 0.04 0.17 -0.04 2.70 2.76 2p05A1 ASP 66 H -0.20 0.19 0.17 -0.55 8.40 8.01 2p05A1 ASP 66 HA 0.10 0.32 1.14 -0.75 4.63 5.43 2p05A1 ASP 66 HB2 0.04 -0.02 0.05 -0.04 2.71 2.74 2p05A1 ASP 66 HB3 0.22 -0.01 -0.05 -0.04 2.70 2.82 2p05A1 TRP 67 H 0.33 0.86 0.38 -0.55 7.97 8.99 2p05A1 TRP 67 HA -0.00 0.12 0.88 -0.75 4.62 4.86 2p05A1 TRP 67 HB2 0.02 -0.03 0.11 -0.04 3.23 3.29 2p05A1 TRP 67 HB3 0.01 0.03 0.08 -0.04 3.23 3.31 2p05A1 TRP 67 HD1 0.05 0.19 -0.08 -0.04 7.22 7.34 2p05A1 TRP 67 HE1 0.06 0.01 -0.11 -0.04 10.20 10.12 2p05A1 TRP 67 HE3 0.01 -0.01 0.03 -0.04 7.59 7.58 2p05A1 TRP 67 HZ2 0.04 0.03 -0.05 -0.04 7.44 7.42 2p05A1 TRP 67 HZ3 -0.00 -0.02 -0.01 -0.04 7.13 7.07 2p05A1 TRP 67 HH2 0.02 0.01 -0.02 -0.04 7.19 7.15 2p05A1 LEU 68 H 0.04 0.15 0.19 -0.55 8.37 8.20 2p05A1 LEU 68 HA -0.18 0.17 0.99 -0.75 4.35 4.58 2p05A1 LEU 68 HB2 -0.22 0.06 0.14 -0.04 1.64 1.59 2p05A1 LEU 68 HB3 -0.45 -0.01 0.08 -0.04 1.64 1.22 2p05A1 LEU 68 HG 0.00 -0.01 0.11 -0.04 1.64 1.70 2p05A1 LEU 68 HD13 0.04 -0.07 -0.12 -0.04 0.93 0.74 2p05A1 LEU 68 HD23 -0.08 0.01 0.01 -0.04 0.89 0.80 2p05A1 MET 69 H 0.10 0.48 0.22 -0.55 8.47 8.72 2p05A1 MET 69 HA 0.08 0.21 0.97 -0.75 4.52 5.03 2p05A1 MET 69 HB2 0.09 0.04 0.12 -0.04 2.15 2.36 2p05A1 MET 69 HB3 0.01 -0.02 0.10 -0.04 2.03 2.08 2p05A1 MET 69 HG2 0.03 0.02 -0.20 -0.04 2.63 2.44 2p05A1 MET 69 HG3 0.09 -0.05 -0.32 -0.04 2.56 2.24 2p05A1 MET 69 HE3 0.11 0.04 -0.30 -0.04 2.10 1.91 2p05A1 TYR 70 H 0.19 0.29 -0.12 -0.55 8.29 8.10 2p05A1 TYR 70 HA 0.01 0.17 0.72 -0.75 4.56 4.70 2p05A1 TYR 70 HB2 -0.00 -0.03 -0.04 -0.04 3.06 2.95 2p05A1 TYR 70 HB3 0.01 -0.00 0.00 -0.04 2.98 2.95 2p05A1 TYR 70 HD2 0.01 -0.10 -0.25 -0.04 7.15 6.76 2p05A1 TYR 70 HE2 0.02 -0.00 0.00 -0.04 6.85 6.83 2p05A1 ALA 71 H 0.09 0.19 0.06 -0.55 8.40 8.19 2p05A1 ALA 71 HA 0.06 0.07 0.20 -0.75 4.34 3.92 2p05A1 ALA 71 HB3 0.07 0.10 0.03 -0.04 1.41 1.57