============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 17 0.900 1.615 -0.248 -9.308 -99.200 -91.000 TRP 25 1.040 -6.662 -2.166 3.032 -99.200 -91.000 TRP6 25 1.020 -5.583 -1.913 5.115 -99.200 -91.000 PHE 27 1.000 -5.027 7.856 2.571 -99.200 -91.000 HIS 29 0.900 -10.251 -1.035 4.633 -99.200 -91.000 HIS 32 0.900 -9.189 -2.505 13.387 -99.200 -91.000 TYR 34 0.840 -5.696 -3.194 13.482 -99.200 -91.000 TRP 57 1.040 3.989 1.686 3.277 -99.200 -91.000 TRP6 57 1.020 1.732 2.346 3.474 -99.200 -91.000 PHE 58 1.000 -1.217 -1.996 4.617 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2nA2 GLY 1 HA2 -0.00 -0.04 0.16 -0.51 4.01 3.62 1x2nA2 GLY 1 HA3 -0.00 -0.03 0.19 -0.51 4.01 3.66 1x2nA2 SER 2 H -0.00 0.17 0.09 -0.55 8.46 8.18 1x2nA2 SER 2 HA -0.00 0.15 0.97 -0.75 4.49 4.85 1x2nA2 SER 2 HB2 -0.00 -0.00 0.07 -0.04 3.95 3.98 1x2nA2 SER 2 HB3 -0.00 0.01 -0.06 -0.04 3.93 3.84 1x2nA2 SER 3 H -0.00 0.10 0.14 -0.55 8.46 8.16 1x2nA2 SER 3 HA -0.00 0.01 0.42 -0.75 4.49 4.17 1x2nA2 SER 3 HB2 -0.00 0.07 0.08 -0.04 3.95 4.06 1x2nA2 SER 3 HB3 -0.00 -0.01 0.12 -0.04 3.93 4.01 1x2nA2 GLY 4 H -0.00 0.05 0.17 -0.55 8.43 8.10 1x2nA2 GLY 4 HA2 -0.00 0.24 0.88 -0.51 4.01 4.61 1x2nA2 GLY 4 HA3 -0.00 0.00 0.35 -0.51 4.01 3.86 1x2nA2 SER 5 H -0.00 0.28 0.16 -0.55 8.46 8.35 1x2nA2 SER 5 HA -0.00 0.03 0.49 -0.75 4.49 4.25 1x2nA2 SER 5 HB2 -0.00 -0.01 -0.00 -0.04 3.95 3.89 1x2nA2 SER 5 HB3 -0.00 0.17 -0.07 -0.04 3.93 3.99 1x2nA2 SER 6 H -0.00 0.09 0.13 -0.55 8.46 8.13 1x2nA2 SER 6 HA -0.00 0.19 0.73 -0.75 4.49 4.65 1x2nA2 SER 6 HB2 -0.00 0.00 0.08 -0.04 3.95 3.99 1x2nA2 SER 6 HB3 -0.00 -0.06 0.15 -0.04 3.93 3.97 1x2nA2 GLY 7 H -0.00 0.01 0.10 -0.55 8.43 8.00 1x2nA2 GLY 7 HA2 -0.00 0.06 0.46 -0.51 4.01 4.02 1x2nA2 GLY 7 HA3 -0.00 0.01 0.31 -0.51 4.01 3.82 1x2nA2 LYS 8 H -0.00 0.20 0.16 -0.55 8.42 8.22 1x2nA2 LYS 8 HA -0.00 0.13 0.91 -0.75 4.32 4.60 1x2nA2 LYS 8 HB2 -0.00 0.08 -0.10 -0.04 1.87 1.80 1x2nA2 LYS 8 HB3 -0.00 -0.02 0.12 -0.04 1.79 1.85 1x2nA2 LYS 8 HG2 -0.00 -0.04 -0.03 -0.04 1.46 1.35 1x2nA2 LYS 8 HG3 -0.00 0.17 -0.22 -0.04 1.46 1.37 1x2nA2 LYS 8 HD2 -0.00 -0.02 0.06 -0.04 1.69 1.69 1x2nA2 LYS 8 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.60 1x2nA2 LYS 8 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.91 1x2nA2 LYS 8 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1x2nA2 ASN 9 H -0.00 0.14 0.05 -0.55 8.53 8.18 1x2nA2 ASN 9 HA -0.00 -0.03 0.32 -0.75 4.76 4.30 1x2nA2 ASN 9 HB2 -0.00 0.06 -0.08 -0.04 2.88 2.82 1x2nA2 ASN 9 HB3 -0.00 0.01 0.08 -0.04 2.79 2.84 1x2nA2 ASN 9 HD21 -0.00 0.01 0.04 -0.04 7.03 7.03 1x2nA2 ASN 9 HD22 -0.00 0.02 0.07 -0.04 7.74 7.78 1x2nA2 LYS 10 H -0.00 0.07 0.17 -0.55 8.42 8.11 1x2nA2 LYS 10 HA 0.00 0.12 0.66 -0.75 4.32 4.35 1x2nA2 LYS 10 HB2 0.00 0.02 0.16 -0.04 1.87 2.01 1x2nA2 LYS 10 HB3 0.00 -0.03 0.19 -0.04 1.79 1.90 1x2nA2 LYS 10 HG2 0.00 -0.04 -0.12 -0.04 1.46 1.26 1x2nA2 LYS 10 HG3 0.00 0.04 0.02 -0.04 1.46 1.49 1x2nA2 LYS 10 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 1x2nA2 LYS 10 HD3 0.00 -0.02 0.02 -0.04 1.68 1.63 1x2nA2 LYS 10 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1x2nA2 LYS 10 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87 1x2nA2 ARG 11 H 0.00 0.26 0.12 -0.55 8.46 8.29 1x2nA2 ARG 11 HA 0.00 0.11 0.88 -0.75 4.34 4.58 1x2nA2 ARG 11 HB2 -0.00 0.00 0.08 -0.04 1.90 1.94 1x2nA2 ARG 11 HB3 -0.00 0.09 0.01 -0.04 1.80 1.86 1x2nA2 ARG 11 HG2 -0.00 0.01 -0.03 -0.04 1.67 1.61 1x2nA2 ARG 11 HG3 -0.00 0.00 -0.47 -0.04 1.67 1.16 1x2nA2 ARG 11 HD2 -0.00 -0.02 -0.12 -0.04 3.22 3.04 1x2nA2 ARG 11 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 1x2nA2 GLY 12 H 0.01 0.10 -0.02 -0.55 8.43 7.98 1x2nA2 GLY 12 HA2 0.01 0.12 0.52 -0.51 4.01 4.16 1x2nA2 GLY 12 HA3 0.01 -0.08 0.38 -0.51 4.01 3.82 1x2nA2 VAL 13 H 0.02 0.04 0.10 -0.55 8.24 7.85 1x2nA2 VAL 13 HA 0.05 -0.01 0.34 -0.75 4.13 3.76 1x2nA2 VAL 13 HB 0.02 -0.03 0.02 -0.04 2.12 2.09 1x2nA2 VAL 13 HG13 0.04 0.03 -0.07 -0.04 0.97 0.94 1x2nA2 VAL 13 HG23 0.03 -0.00 0.08 -0.04 0.95 1.01 1x2nA2 LEU 14 H 0.06 0.05 0.15 -0.55 8.37 8.08 1x2nA2 LEU 14 HA -0.01 0.27 0.78 -0.75 4.35 4.63 1x2nA2 LEU 14 HB2 -0.01 -0.07 0.03 -0.04 1.64 1.55 1x2nA2 LEU 14 HB3 -0.10 -0.01 0.01 -0.04 1.64 1.50 1x2nA2 LEU 14 HG 0.04 0.10 -0.09 -0.04 1.64 1.65 1x2nA2 LEU 14 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.71 1x2nA2 LEU 14 HD23 -0.05 0.02 -0.02 -0.04 0.89 0.79 1x2nA2 PRO 15 HA 0.01 0.10 0.47 -0.51 4.44 4.51 1x2nA2 PRO 15 HB2 0.04 -0.11 0.08 -0.04 2.28 2.26 1x2nA2 PRO 15 HB3 0.01 0.12 0.13 -0.04 2.02 2.25 1x2nA2 PRO 15 HG2 -0.03 -0.12 0.21 -0.04 2.03 2.05 1x2nA2 PRO 15 HG3 -0.00 0.17 0.13 -0.04 2.03 2.29 1x2nA2 PRO 15 HD2 -0.06 0.09 0.23 -0.04 3.68 3.90 1x2nA2 PRO 15 HD3 -0.02 0.25 0.21 -0.04 3.65 4.05 1x2nA2 LYS 16 H 0.02 0.23 0.20 -0.55 8.42 8.32 1x2nA2 LYS 16 HA 0.02 0.08 0.31 -0.75 4.32 3.97 1x2nA2 LYS 16 HB2 0.03 0.05 0.16 -0.04 1.87 2.07 1x2nA2 LYS 16 HB3 0.04 0.00 0.04 -0.04 1.79 1.83 1x2nA2 LYS 16 HG2 0.04 0.01 -0.08 -0.04 1.46 1.38 1x2nA2 LYS 16 HG3 0.04 0.01 0.05 -0.04 1.46 1.52 1x2nA2 LYS 16 HD2 0.03 -0.00 0.00 -0.04 1.69 1.68 1x2nA2 LYS 16 HD3 0.04 0.02 -0.01 -0.04 1.68 1.68 1x2nA2 LYS 16 HE2 0.03 -0.02 0.04 -0.04 2.99 3.00 1x2nA2 LYS 16 HE3 0.03 0.02 0.01 -0.04 2.99 3.00 1x2nA2 HIS 17 H 0.09 0.01 -0.58 -0.55 8.41 7.39 1x2nA2 HIS 17 HA -0.03 0.06 0.40 -0.75 4.63 4.30 1x2nA2 HIS 17 HB2 -0.02 -0.02 0.08 -0.04 3.26 3.25 1x2nA2 HIS 17 HB3 -0.04 -0.01 0.08 -0.04 3.20 3.19 1x2nA2 HIS 17 HD2 -0.04 0.02 -0.01 -0.04 6.97 6.89 1x2nA2 HIS 17 HE1 -0.02 -0.07 0.04 -0.04 7.75 7.66 1x2nA2 ALA 18 H -0.07 0.31 0.00 -0.55 8.40 8.09 1x2nA2 ALA 18 HA -0.37 0.06 0.50 -0.75 4.34 3.77 1x2nA2 ALA 18 HB3 -0.21 0.03 0.09 -0.04 1.41 1.28 1x2nA2 THR 19 H -0.18 0.45 -0.24 -0.55 8.28 7.76 1x2nA2 THR 19 HA -0.66 0.01 0.31 -0.75 4.39 3.30 1x2nA2 THR 19 HB 0.01 -0.00 -0.02 -0.04 4.32 4.26 1x2nA2 THR 19 HG23 -0.05 0.01 -0.17 -0.04 1.22 0.97 1x2nA2 ASN 20 H -0.12 0.45 -0.49 -0.55 8.53 7.83 1x2nA2 ASN 20 HA 0.02 -0.01 0.35 -0.75 4.76 4.37 1x2nA2 ASN 20 HB2 -0.03 0.27 0.23 -0.04 2.88 3.31 1x2nA2 ASN 20 HB3 0.02 -0.05 -0.02 -0.04 2.79 2.70 1x2nA2 ASN 20 HD21 0.10 -0.04 -0.09 -0.04 7.03 6.96 1x2nA2 ASN 20 HD22 0.06 -0.09 -0.13 -0.04 7.74 7.54 1x2nA2 VAL 21 H -0.17 0.41 -0.10 -0.55 8.24 7.83 1x2nA2 VAL 21 HA 0.01 0.01 0.34 -0.75 4.13 3.73 1x2nA2 VAL 21 HB -0.21 0.06 0.10 -0.04 2.12 2.03 1x2nA2 VAL 21 HG13 -0.03 -0.03 -0.11 -0.04 0.97 0.76 1x2nA2 VAL 21 HG23 -0.16 0.05 0.00 -0.04 0.95 0.80 1x2nA2 MET 22 H -0.35 0.40 -0.15 -0.55 8.47 7.82 1x2nA2 MET 22 HA 0.04 -0.03 0.30 -0.75 4.52 4.08 1x2nA2 MET 22 HB2 -1.39 0.06 0.07 -0.04 2.15 0.84 1x2nA2 MET 22 HB3 -1.54 -0.00 -0.06 -0.04 2.03 0.39 1x2nA2 MET 22 HG2 -0.67 -0.07 -0.02 -0.04 2.63 1.82 1x2nA2 MET 22 HG3 -0.77 0.20 -0.00 -0.04 2.56 1.94 1x2nA2 MET 22 HE3 -1.06 0.01 -0.19 -0.04 2.10 0.81 1x2nA2 ARG 23 H -0.23 0.68 -0.18 -0.55 8.46 8.19 1x2nA2 ARG 23 HA 0.10 -0.03 0.33 -0.75 4.34 3.99 1x2nA2 ARG 23 HB2 0.11 0.23 0.22 -0.04 1.90 2.42 1x2nA2 ARG 23 HB3 0.38 -0.06 -0.03 -0.04 1.80 2.05 1x2nA2 ARG 23 HG2 0.26 -0.04 0.02 -0.04 1.67 1.86 1x2nA2 ARG 23 HG3 0.23 0.02 0.04 -0.04 1.67 1.92 1x2nA2 ARG 23 HD2 0.17 -0.05 -0.13 -0.04 3.22 3.17 1x2nA2 ARG 23 HD3 0.30 -0.01 -0.05 -0.04 3.22 3.42 1x2nA2 SER 24 H 0.16 0.71 -0.05 -0.55 8.46 8.73 1x2nA2 SER 24 HA 0.39 -0.03 0.35 -0.75 4.49 4.44 1x2nA2 SER 24 HB2 0.14 0.10 0.13 -0.04 3.95 4.28 1x2nA2 SER 24 HB3 0.17 0.02 0.11 -0.04 3.93 4.19 1x2nA2 TRP 25 H 0.35 0.66 -0.12 -0.55 7.97 8.31 1x2nA2 TRP 25 HA 0.07 -0.04 0.36 -0.75 4.62 4.26 1x2nA2 TRP 25 HB2 0.14 -0.05 0.06 -0.04 3.23 3.34 1x2nA2 TRP 25 HB3 0.23 0.14 0.15 -0.04 3.23 3.71 1x2nA2 TRP 25 HD1 0.25 -0.02 -0.01 -0.04 7.22 7.39 1x2nA2 TRP 25 HE1 -0.22 -0.06 -0.01 -0.04 10.20 9.87 1x2nA2 TRP 25 HE3 0.21 0.09 -0.11 -0.04 7.59 7.75 1x2nA2 TRP 25 HZ2 -0.31 0.23 -0.48 -0.04 7.44 6.84 1x2nA2 TRP 25 HZ3 -0.55 0.05 -0.17 -0.04 7.13 6.42 1x2nA2 TRP 25 HH2 -0.39 -0.05 -0.54 -0.04 7.19 6.17 1x2nA2 LEU 26 H 0.62 0.76 -0.03 -0.55 8.37 9.18 1x2nA2 LEU 26 HA -0.17 -0.04 0.22 -0.75 4.35 3.61 1x2nA2 LEU 26 HB2 0.66 0.01 0.05 -0.04 1.64 2.32 1x2nA2 LEU 26 HB3 -0.17 0.09 0.09 -0.04 1.64 1.61 1x2nA2 LEU 26 HG -0.03 0.02 -0.16 -0.04 1.64 1.43 1x2nA2 LEU 26 HD13 0.39 -0.02 -0.05 -0.04 0.93 1.21 1x2nA2 LEU 26 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.71 1x2nA2 PHE 27 H -0.19 0.66 -0.19 -0.55 8.34 8.07 1x2nA2 PHE 27 HA -0.02 -0.01 0.38 -0.75 4.62 4.22 1x2nA2 PHE 27 HB2 0.00 0.16 0.15 -0.04 3.15 3.42 1x2nA2 PHE 27 HB3 -0.02 -0.08 0.01 -0.04 3.06 2.94 1x2nA2 PHE 27 HD2 0.05 -0.03 -0.14 -0.04 7.28 7.12 1x2nA2 PHE 27 HE2 0.08 -0.03 -0.09 -0.04 7.38 7.30 1x2nA2 PHE 27 HZ 0.09 -0.03 -0.04 -0.04 7.32 7.30 1x2nA2 GLN 28 H -0.09 0.59 -0.12 -0.55 8.47 8.30 1x2nA2 GLN 28 HA -0.19 -0.04 0.41 -0.75 4.36 3.80 1x2nA2 GLN 28 HB2 -0.75 0.19 0.20 -0.04 2.15 1.76 1x2nA2 GLN 28 HB3 -0.66 -0.10 0.04 -0.04 2.02 1.26 1x2nA2 GLN 28 HG2 -0.05 0.25 0.03 -0.04 2.40 2.59 1x2nA2 GLN 28 HG3 -0.10 -0.11 -0.01 -0.04 2.39 2.13 1x2nA2 GLN 28 HE21 0.02 0.06 -0.03 -0.04 6.97 6.98 1x2nA2 GLN 28 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.56 1x2nA2 HIS 29 H -0.57 0.52 -0.45 -0.55 8.41 7.37 1x2nA2 HIS 29 HA -0.18 0.10 0.85 -0.75 4.63 4.65 1x2nA2 HIS 29 HB2 -0.85 -0.00 -0.02 -0.04 3.26 2.35 1x2nA2 HIS 29 HB3 -0.29 -0.01 0.11 -0.04 3.20 2.96 1x2nA2 HIS 29 HD2 -3.25 0.01 -0.24 -0.04 6.97 3.44 1x2nA2 HIS 29 HE1 -0.06 -0.05 -0.04 -0.04 7.75 7.55 1x2nA2 ILE 30 H -0.09 0.42 -0.31 -0.55 8.25 7.73 1x2nA2 ILE 30 HA -0.03 0.05 0.29 -0.75 4.18 3.74 1x2nA2 ILE 30 HB 0.08 0.05 0.17 -0.04 1.89 2.15 1x2nA2 ILE 30 HG12 0.06 -0.04 -0.06 -0.04 1.49 1.41 1x2nA2 ILE 30 HG13 0.03 0.03 -0.23 -0.04 1.21 1.00 1x2nA2 ILE 30 HG23 0.02 0.01 0.01 -0.04 0.93 0.92 1x2nA2 ILE 30 HD13 0.08 -0.01 -0.03 -0.04 0.88 0.88 1x2nA2 GLY 31 H 0.01 0.06 -0.34 -0.55 8.43 7.61 1x2nA2 GLY 31 HA2 0.05 0.03 0.34 -0.51 4.01 3.91 1x2nA2 GLY 31 HA3 0.05 -0.05 0.24 -0.51 4.01 3.73 1x2nA2 HIS 32 H 0.10 0.16 -0.36 -0.55 8.41 7.76 1x2nA2 HIS 32 HA 0.18 0.20 0.82 -0.75 4.63 5.08 1x2nA2 HIS 32 HB2 0.02 -0.04 -0.14 -0.04 3.26 3.06 1x2nA2 HIS 32 HB3 0.03 -0.06 0.17 -0.04 3.20 3.30 1x2nA2 HIS 32 HD2 -0.00 0.07 0.02 -0.04 6.97 7.01 1x2nA2 HIS 32 HE1 -1.06 -0.05 -0.06 -0.04 7.75 6.54 1x2nA2 PRO 33 HA -0.22 0.05 0.34 -0.51 4.44 4.10 1x2nA2 PRO 33 HB2 -0.06 -0.07 0.14 -0.04 2.28 2.25 1x2nA2 PRO 33 HB3 -0.04 0.05 0.04 -0.04 2.02 2.03 1x2nA2 PRO 33 HG2 -0.24 -0.05 0.09 -0.04 2.03 1.79 1x2nA2 PRO 33 HG3 -0.07 0.04 0.07 -0.04 2.03 2.03 1x2nA2 PRO 33 HD2 0.02 0.05 0.07 -0.04 3.68 3.78 1x2nA2 PRO 33 HD3 0.00 0.54 -0.16 -0.04 3.65 3.99 1x2nA2 TYR 34 H 0.16 0.48 0.24 -0.55 8.29 8.62 1x2nA2 TYR 34 HA 0.05 0.18 0.81 -0.75 4.56 4.85 1x2nA2 TYR 34 HB2 0.12 0.01 0.02 -0.04 3.06 3.17 1x2nA2 TYR 34 HB3 0.06 -0.03 -0.05 -0.04 2.98 2.91 1x2nA2 TYR 34 HD2 -0.53 -0.07 -0.46 -0.04 7.15 6.05 1x2nA2 TYR 34 HE2 -0.33 -0.00 -0.06 -0.04 6.85 6.41 1x2nA2 PRO 35 HA -0.30 0.01 0.44 -0.51 4.44 4.07 1x2nA2 PRO 35 HB2 -0.37 -0.04 -0.12 -0.04 2.28 1.70 1x2nA2 PRO 35 HB3 -1.44 0.04 -0.01 -0.04 2.02 0.57 1x2nA2 PRO 35 HG2 -0.14 0.00 0.04 -0.04 2.03 1.90 1x2nA2 PRO 35 HG3 -0.33 0.07 0.01 -0.04 2.03 1.73 1x2nA2 PRO 35 HD2 -0.09 0.14 0.17 -0.04 3.68 3.86 1x2nA2 PRO 35 HD3 -0.35 0.18 -0.05 -0.04 3.65 3.39 1x2nA2 THR 36 H -0.03 0.08 0.21 -0.55 8.28 8.00 1x2nA2 THR 36 HA 0.03 0.26 0.67 -0.75 4.39 4.59 1x2nA2 THR 36 HB 0.02 -0.01 0.14 -0.04 4.32 4.43 1x2nA2 THR 36 HG23 0.07 0.08 0.04 -0.04 1.22 1.38 1x2nA2 GLU 37 H 0.01 0.26 0.17 -0.55 8.60 8.48 1x2nA2 GLU 37 HA -0.01 0.11 0.31 -0.75 4.29 3.94 1x2nA2 GLU 37 HB2 0.00 -0.04 0.12 -0.04 2.09 2.13 1x2nA2 GLU 37 HB3 -0.00 0.05 0.02 -0.04 1.99 2.01 1x2nA2 GLU 37 HG2 0.01 0.01 0.12 -0.04 2.34 2.44 1x2nA2 GLU 37 HG3 0.01 0.04 0.06 -0.04 2.34 2.41 1x2nA2 ASP 38 H -0.00 0.03 -0.45 -0.55 8.40 7.43 1x2nA2 ASP 38 HA -0.01 0.13 0.52 -0.75 4.63 4.51 1x2nA2 ASP 38 HB2 0.01 -0.03 0.08 -0.04 2.71 2.73 1x2nA2 ASP 38 HB3 0.01 0.04 -0.04 -0.04 2.70 2.67 1x2nA2 GLU 39 H -0.03 0.06 -0.05 -0.55 8.60 8.03 1x2nA2 GLU 39 HA -0.07 0.02 0.39 -0.75 4.29 3.89 1x2nA2 GLU 39 HB2 -0.21 0.02 0.22 -0.04 2.09 2.07 1x2nA2 GLU 39 HB3 -0.47 0.06 0.01 -0.04 1.99 1.55 1x2nA2 GLU 39 HG2 0.04 -0.05 0.12 -0.04 2.34 2.41 1x2nA2 GLU 39 HG3 0.13 0.02 0.13 -0.04 2.34 2.57 1x2nA2 LYS 40 H -0.10 0.58 -0.29 -0.55 8.42 8.05 1x2nA2 LYS 40 HA -0.07 0.01 0.26 -0.75 4.32 3.76 1x2nA2 LYS 40 HB2 -0.04 0.10 -0.07 -0.04 1.87 1.82 1x2nA2 LYS 40 HB3 -0.03 -0.01 -0.01 -0.04 1.79 1.70 1x2nA2 LYS 40 HG2 -0.12 -0.10 -0.20 -0.04 1.46 1.00 1x2nA2 LYS 40 HG3 -0.06 0.06 -0.36 -0.04 1.46 1.06 1x2nA2 LYS 40 HD2 -0.01 -0.02 -0.08 -0.04 1.69 1.54 1x2nA2 LYS 40 HD3 -0.02 0.01 -0.11 -0.04 1.68 1.52 1x2nA2 LYS 40 HE2 -0.03 0.19 -0.32 -0.04 2.99 2.79 1x2nA2 LYS 40 HE3 -0.01 -0.08 -0.14 -0.04 2.99 2.72 1x2nA2 LYS 41 H -0.04 0.26 -0.52 -0.55 8.42 7.56 1x2nA2 LYS 41 HA -0.03 0.04 0.54 -0.75 4.32 4.11 1x2nA2 LYS 41 HB2 -0.02 0.09 0.27 -0.04 1.87 2.18 1x2nA2 LYS 41 HB3 -0.02 -0.03 0.03 -0.04 1.79 1.73 1x2nA2 LYS 41 HG2 -0.02 -0.06 0.03 -0.04 1.46 1.37 1x2nA2 LYS 41 HG3 -0.02 0.30 0.14 -0.04 1.46 1.84 1x2nA2 LYS 41 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 1x2nA2 LYS 41 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.63 1x2nA2 LYS 41 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 1x2nA2 LYS 41 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1x2nA2 GLN 42 H -0.03 0.72 0.15 -0.55 8.47 8.76 1x2nA2 GLN 42 HA -0.02 0.04 0.42 -0.75 4.36 4.04 1x2nA2 GLN 42 HB2 -0.02 -0.01 0.15 -0.04 2.15 2.24 1x2nA2 GLN 42 HB3 -0.01 -0.01 0.01 -0.04 2.02 1.97 1x2nA2 GLN 42 HG2 -0.01 0.00 0.06 -0.04 2.40 2.42 1x2nA2 GLN 42 HG3 0.01 -0.03 -0.02 -0.04 2.39 2.31 1x2nA2 GLN 42 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.94 1x2nA2 GLN 42 HE22 0.01 0.01 -0.00 -0.04 7.69 7.68 1x2nA2 ILE 43 H -0.07 0.63 0.03 -0.55 8.25 8.30 1x2nA2 ILE 43 HA -0.08 -0.03 0.34 -0.75 4.18 3.66 1x2nA2 ILE 43 HB -0.11 0.06 0.02 -0.04 1.89 1.82 1x2nA2 ILE 43 HG12 -0.09 -0.04 -0.03 -0.04 1.49 1.29 1x2nA2 ILE 43 HG13 -0.12 0.03 0.14 -0.04 1.21 1.22 1x2nA2 ILE 43 HG23 -0.17 -0.03 -0.17 -0.04 0.93 0.51 1x2nA2 ILE 43 HD13 -0.35 -0.03 -0.20 -0.04 0.88 0.26 1x2nA2 ALA 44 H -0.07 0.36 -0.42 -0.55 8.40 7.72 1x2nA2 ALA 44 HA -0.09 -0.14 0.31 -0.75 4.34 3.66 1x2nA2 ALA 44 HB3 -0.05 0.01 0.12 -0.04 1.41 1.45 1x2nA2 ALA 45 H -0.05 0.44 -0.53 -0.55 8.40 7.71 1x2nA2 ALA 45 HA -0.03 0.05 0.58 -0.75 4.34 4.19 1x2nA2 ALA 45 HB3 -0.02 0.04 0.14 -0.04 1.41 1.53 1x2nA2 GLN 46 H -0.04 0.40 0.16 -0.55 8.47 8.45 1x2nA2 GLN 46 HA 0.01 0.00 0.36 -0.75 4.36 3.98 1x2nA2 GLN 46 HB2 -0.09 0.01 0.11 -0.04 2.15 2.14 1x2nA2 GLN 46 HB3 -0.05 -0.02 0.06 -0.04 2.02 1.97 1x2nA2 GLN 46 HG2 0.00 -0.02 0.07 -0.04 2.40 2.41 1x2nA2 GLN 46 HG3 -0.02 0.07 -0.03 -0.04 2.39 2.37 1x2nA2 GLN 46 HE21 0.03 0.02 0.02 -0.04 6.97 7.00 1x2nA2 GLN 46 HE22 0.03 -0.01 -0.00 -0.04 7.69 7.67 1x2nA2 THR 47 H -0.13 0.65 -0.38 -0.55 8.28 7.86 1x2nA2 THR 47 HA -0.39 0.09 0.66 -0.75 4.39 4.00 1x2nA2 THR 47 HB -0.27 -0.13 0.07 -0.04 4.32 3.95 1x2nA2 THR 47 HG23 -0.29 0.00 0.02 -0.04 1.22 0.91 1x2nA2 ASN 48 H -0.08 0.14 -0.32 -0.55 8.53 7.73 1x2nA2 ASN 48 HA -0.03 0.02 0.49 -0.75 4.76 4.49 1x2nA2 ASN 48 HB2 0.01 0.01 -0.33 -0.04 2.88 2.53 1x2nA2 ASN 48 HB3 -0.02 0.02 0.37 -0.04 2.79 3.12 1x2nA2 ASN 48 HD21 0.02 0.00 0.01 -0.04 7.03 7.02 1x2nA2 ASN 48 HD22 0.00 -0.06 0.04 -0.04 7.74 7.68 1x2nA2 LEU 49 H -0.09 0.36 0.15 -0.55 8.37 8.25 1x2nA2 LEU 49 HA -0.06 0.19 0.93 -0.75 4.35 4.67 1x2nA2 LEU 49 HB2 -0.13 -0.05 -0.08 -0.04 1.64 1.34 1x2nA2 LEU 49 HB3 -0.09 -0.12 0.06 -0.04 1.64 1.45 1x2nA2 LEU 49 HG -0.15 0.02 -0.42 -0.04 1.64 1.05 1x2nA2 LEU 49 HD13 -0.25 -0.02 -0.16 -0.04 0.93 0.47 1x2nA2 LEU 49 HD23 -0.08 0.04 -0.14 -0.04 0.89 0.67 1x2nA2 THR 50 H -0.04 0.13 0.19 -0.55 8.28 8.01 1x2nA2 THR 50 HA -0.03 0.23 0.67 -0.75 4.39 4.51 1x2nA2 THR 50 HB -0.02 -0.04 0.10 -0.04 4.32 4.33 1x2nA2 THR 50 HG23 -0.02 0.07 0.03 -0.04 1.22 1.25 1x2nA2 LEU 51 H -0.02 0.24 0.17 -0.55 8.37 8.22 1x2nA2 LEU 51 HA -0.02 0.13 0.30 -0.75 4.35 4.00 1x2nA2 LEU 51 HB2 -0.01 -0.03 0.12 -0.04 1.64 1.67 1x2nA2 LEU 51 HB3 -0.01 0.04 -0.05 -0.04 1.64 1.58 1x2nA2 LEU 51 HG -0.01 0.03 -0.00 -0.04 1.64 1.61 1x2nA2 LEU 51 HD13 -0.02 -0.00 -0.16 -0.04 0.93 0.71 1x2nA2 LEU 51 HD23 -0.02 0.03 0.05 -0.04 0.89 0.91 1x2nA2 LEU 52 H -0.01 -0.00 -0.57 -0.55 8.37 7.24 1x2nA2 LEU 52 HA 0.00 0.11 0.44 -0.75 4.35 4.14 1x2nA2 LEU 52 HB2 -0.00 0.02 0.06 -0.04 1.64 1.67 1x2nA2 LEU 52 HB3 -0.01 -0.05 0.07 -0.04 1.64 1.62 1x2nA2 LEU 52 HG 0.00 -0.01 -0.07 -0.04 1.64 1.52 1x2nA2 LEU 52 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1x2nA2 LEU 52 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.84 1x2nA2 GLN 53 H -0.02 0.07 0.00 -0.55 8.47 7.98 1x2nA2 GLN 53 HA 0.00 0.07 0.40 -0.75 4.36 4.08 1x2nA2 GLN 53 HB2 -0.05 -0.07 0.20 -0.04 2.15 2.19 1x2nA2 GLN 53 HB3 -0.04 0.07 0.01 -0.04 2.02 2.02 1x2nA2 GLN 53 HG2 -0.01 0.09 0.08 -0.04 2.40 2.52 1x2nA2 GLN 53 HG3 -0.02 -0.08 0.14 -0.04 2.39 2.39 1x2nA2 GLN 53 HE21 -0.02 0.04 0.03 -0.04 6.97 6.98 1x2nA2 GLN 53 HE22 -0.03 0.08 0.05 -0.04 7.69 7.75 1x2nA2 VAL 54 H -0.06 0.43 -0.19 -0.55 8.24 7.87 1x2nA2 VAL 54 HA -0.22 0.01 0.23 -0.75 4.13 3.38 1x2nA2 VAL 54 HB -0.04 0.08 -0.09 -0.04 2.12 2.03 1x2nA2 VAL 54 HG13 -0.06 -0.03 -0.13 -0.04 0.97 0.70 1x2nA2 VAL 54 HG23 -0.13 0.00 -0.23 -0.04 0.95 0.55 1x2nA2 ASN 55 H 0.01 0.32 -0.63 -0.55 8.53 7.69 1x2nA2 ASN 55 HA 0.18 0.00 0.47 -0.75 4.76 4.65 1x2nA2 ASN 55 HB2 0.03 0.19 0.28 -0.04 2.88 3.33 1x2nA2 ASN 55 HB3 0.04 -0.04 0.01 -0.04 2.79 2.76 1x2nA2 ASN 55 HD21 0.01 0.01 -0.06 -0.04 7.03 6.96 1x2nA2 ASN 55 HD22 0.01 -0.10 -0.03 -0.04 7.74 7.58 1x2nA2 ASN 56 H 0.04 0.73 0.15 -0.55 8.53 8.89 1x2nA2 ASN 56 HA 0.02 -0.02 0.35 -0.75 4.76 4.36 1x2nA2 ASN 56 HB2 0.03 0.09 0.22 -0.04 2.88 3.19 1x2nA2 ASN 56 HB3 0.02 -0.02 -0.03 -0.04 2.79 2.73 1x2nA2 ASN 56 HD21 0.01 0.40 -0.04 -0.04 7.03 7.36 1x2nA2 ASN 56 HD22 0.01 -0.07 -0.01 -0.04 7.74 7.63 1x2nA2 TRP 57 H 0.14 0.60 -0.20 -0.55 7.97 7.96 1x2nA2 TRP 57 HA -0.10 -0.01 0.32 -0.75 4.62 4.08 1x2nA2 TRP 57 HB2 -0.20 0.01 0.01 -0.04 3.23 3.01 1x2nA2 TRP 57 HB3 -0.43 0.09 0.02 -0.04 3.23 2.87 1x2nA2 TRP 57 HD1 -0.11 -0.00 -0.04 -0.04 7.22 7.03 1x2nA2 TRP 57 HE1 -0.08 -0.03 -0.04 -0.04 10.20 10.02 1x2nA2 TRP 57 HE3 -0.87 0.08 -0.30 -0.04 7.59 6.47 1x2nA2 TRP 57 HZ2 -0.06 0.00 -0.04 -0.04 7.44 7.31 1x2nA2 TRP 57 HZ3 0.13 0.05 -0.17 -0.04 7.13 7.09 1x2nA2 TRP 57 HH2 -0.07 0.03 -0.14 -0.04 7.19 6.97 1x2nA2 PHE 58 H 0.17 0.41 -0.19 -0.55 8.34 8.17 1x2nA2 PHE 58 HA 0.15 -0.02 0.42 -0.75 4.62 4.42 1x2nA2 PHE 58 HB2 0.03 0.13 0.28 -0.04 3.15 3.55 1x2nA2 PHE 58 HB3 0.04 0.02 -0.01 -0.04 3.06 3.07 1x2nA2 PHE 58 HD2 0.17 0.01 -0.03 -0.04 7.28 7.38 1x2nA2 PHE 58 HE2 0.07 -0.01 -0.07 -0.04 7.38 7.33 1x2nA2 PHE 58 HZ -0.44 -0.05 -0.03 -0.04 7.32 6.75 1x2nA2 ILE 59 H 0.14 0.73 0.07 -0.55 8.25 8.64 1x2nA2 ILE 59 HA -0.03 0.00 0.35 -0.75 4.18 3.75 1x2nA2 ILE 59 HB -0.00 0.10 0.09 -0.04 1.89 2.03 1x2nA2 ILE 59 HG12 0.00 -0.03 0.02 -0.04 1.49 1.44 1x2nA2 ILE 59 HG13 0.06 0.11 0.04 -0.04 1.21 1.38 1x2nA2 ILE 59 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1x2nA2 ILE 59 HD13 0.02 -0.04 -0.17 -0.04 0.88 0.66 1x2nA2 ASN 60 H -0.09 0.51 -0.47 -0.55 8.53 7.94 1x2nA2 ASN 60 HA -0.11 0.02 0.55 -0.75 4.76 4.47 1x2nA2 ASN 60 HB2 -0.13 0.08 0.08 -0.04 2.88 2.87 1x2nA2 ASN 60 HB3 -0.30 0.05 0.07 -0.04 2.79 2.57 1x2nA2 ASN 60 HD21 -0.12 -0.01 -0.04 -0.04 7.03 6.82 1x2nA2 ASN 60 HD22 -0.09 -0.03 -0.03 -0.04 7.74 7.55 1x2nA2 ALA 61 H -0.37 0.68 0.15 -0.55 8.40 8.31 1x2nA2 ALA 61 HA -0.44 -0.05 0.39 -0.75 4.34 3.48 1x2nA2 ALA 61 HB3 -0.46 0.02 0.14 -0.04 1.41 1.08 1x2nA2 ARG 62 H -0.10 0.51 -0.25 -0.55 8.46 8.07 1x2nA2 ARG 62 HA -0.07 0.00 0.41 -0.75 4.34 3.93 1x2nA2 ARG 62 HB2 -0.10 0.14 0.08 -0.04 1.90 1.97 1x2nA2 ARG 62 HB3 -0.09 -0.04 0.06 -0.04 1.80 1.68 1x2nA2 ARG 62 HG2 -0.13 -0.03 0.08 -0.04 1.67 1.56 1x2nA2 ARG 62 HG3 -0.09 0.12 0.02 -0.04 1.67 1.68 1x2nA2 ARG 62 HD2 -0.53 0.28 0.08 -0.04 3.22 3.00 1x2nA2 ARG 62 HD3 -0.25 -0.05 0.03 -0.04 3.22 2.92 1x2nA2 ARG 63 H -0.10 0.44 -0.23 -0.55 8.46 8.02 1x2nA2 ARG 63 HA -0.05 -0.04 0.41 -0.75 4.34 3.91 1x2nA2 ARG 63 HB2 -0.09 0.11 0.11 -0.04 1.90 1.99 1x2nA2 ARG 63 HB3 -0.05 -0.10 0.13 -0.04 1.80 1.74 1x2nA2 ARG 63 HG2 -0.07 0.13 0.23 -0.04 1.67 1.92 1x2nA2 ARG 63 HG3 -0.07 -0.09 0.13 -0.04 1.67 1.60 1x2nA2 ARG 63 HD2 -0.04 -0.02 0.04 -0.04 3.22 3.16 1x2nA2 ARG 63 HD3 -0.04 -0.02 0.04 -0.04 3.22 3.16 1x2nA2 ARG 64 H -0.11 0.52 -0.47 -0.55 8.46 7.85 1x2nA2 ARG 64 HA -0.06 0.10 0.65 -0.75 4.34 4.28 1x2nA2 ARG 64 HB2 -0.12 0.13 0.23 -0.04 1.90 2.09 1x2nA2 ARG 64 HB3 -0.07 -0.06 0.01 -0.04 1.80 1.65 1x2nA2 ARG 64 HG2 -0.10 -0.02 -0.07 -0.04 1.67 1.43 1x2nA2 ARG 64 HG3 -0.18 0.07 -0.07 -0.04 1.67 1.44 1x2nA2 ARG 64 HD2 -0.24 -0.04 -0.02 -0.04 3.22 2.88 1x2nA2 ARG 64 HD3 -0.10 -0.00 -0.01 -0.04 3.22 3.07 1x2nA2 ILE 65 H -0.06 0.36 0.14 -0.55 8.25 8.14 1x2nA2 ILE 65 HA 0.00 0.02 0.36 -0.75 4.18 3.81 1x2nA2 ILE 65 HB 0.01 -0.02 0.03 -0.04 1.89 1.87 1x2nA2 ILE 65 HG12 -0.04 0.07 0.28 -0.04 1.49 1.76 1x2nA2 ILE 65 HG13 -0.01 0.06 -0.07 -0.04 1.21 1.14 1x2nA2 ILE 65 HG23 -0.02 -0.01 0.02 -0.04 0.93 0.88 1x2nA2 ILE 65 HD13 -0.02 -0.01 0.02 -0.04 0.88 0.82 1x2nA2 LEU 66 H -0.03 0.53 -0.09 -0.55 8.37 8.24 1x2nA2 LEU 66 HA 0.00 0.00 0.43 -0.75 4.35 4.03 1x2nA2 LEU 66 HB2 -0.02 0.22 0.12 -0.04 1.64 1.92 1x2nA2 LEU 66 HB3 -0.01 -0.09 -0.07 -0.04 1.64 1.44 1x2nA2 LEU 66 HG 0.01 -0.03 0.03 -0.04 1.64 1.60 1x2nA2 LEU 66 HD13 -0.01 0.07 0.05 -0.04 0.93 1.00 1x2nA2 LEU 66 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.81 1x2nA2 GLN 67 H -0.02 0.17 -0.35 -0.55 8.47 7.72 1x2nA2 GLN 67 HA -0.01 -0.13 0.51 -0.75 4.36 3.98 1x2nA2 GLN 67 HB2 -0.02 -0.04 0.23 -0.04 2.15 2.28 1x2nA2 GLN 67 HB3 -0.03 0.12 0.25 -0.04 2.02 2.32 1x2nA2 GLN 67 HG2 -0.02 -0.06 0.05 -0.04 2.40 2.33 1x2nA2 GLN 67 HG3 -0.01 0.02 0.04 -0.04 2.39 2.39 1x2nA2 GLN 67 HE21 -0.01 -0.06 0.12 -0.04 6.97 6.98 1x2nA2 GLN 67 HE22 -0.01 -0.06 0.04 -0.04 7.69 7.62 1x2nA2 SER 68 H -0.01 -0.03 0.18 -0.55 8.46 8.06 1x2nA2 SER 68 HA 0.00 0.05 0.30 -0.75 4.49 4.09 1x2nA2 SER 68 HB2 -0.00 -0.01 0.16 -0.04 3.95 4.05 1x2nA2 SER 68 HB3 -0.00 -0.04 0.05 -0.04 3.93 3.89 1x2nA2 GLY 69 H 0.00 0.08 -0.03 -0.55 8.43 7.94 1x2nA2 GLY 69 HA2 0.00 -0.07 0.33 -0.51 4.01 3.76 1x2nA2 GLY 69 HA3 -0.00 0.21 0.52 -0.51 4.01 4.22 1x2nA2 PRO 70 HA 0.02 -0.02 0.46 -0.51 4.44 4.38 1x2nA2 PRO 70 HB2 0.04 0.01 -0.02 -0.04 2.28 2.27 1x2nA2 PRO 70 HB3 0.03 -0.02 0.05 -0.04 2.02 2.05 1x2nA2 PRO 70 HG2 0.03 0.09 0.08 -0.04 2.03 2.19 1x2nA2 PRO 70 HG3 0.03 -0.01 -0.00 -0.04 2.03 2.00 1x2nA2 PRO 70 HD2 0.00 0.40 0.05 -0.04 3.68 4.10 1x2nA2 PRO 70 HD3 0.00 0.06 0.11 -0.04 3.65 3.78 1x2nA2 SER 71 H 0.01 0.05 0.27 -0.55 8.46 8.25 1x2nA2 SER 71 HA 0.01 0.24 0.91 -0.75 4.49 4.90 1x2nA2 SER 71 HB2 0.01 -0.05 0.11 -0.04 3.95 3.97 1x2nA2 SER 71 HB3 0.01 -0.02 0.03 -0.04 3.93 3.91 1x2nA2 SER 72 H 0.01 0.05 0.20 -0.55 8.46 8.18 1x2nA2 SER 72 HA 0.00 0.14 0.90 -0.75 4.49 4.79 1x2nA2 SER 72 HB2 0.00 -0.01 0.06 -0.04 3.95 3.95 1x2nA2 SER 72 HB3 0.01 0.02 0.12 -0.04 3.93 4.03 1x2nA2 GLY 73 H 0.00 0.14 0.05 -0.55 8.43 8.07 1x2nA2 GLY 73 HA2 0.01 0.25 0.71 -0.51 4.01 4.47 1x2nA2 GLY 73 HA3 -0.00 0.08 0.12 -0.51 4.01 3.69