============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 5 1.000 -1.514 130.974 169.953 -99.200 -91.000 HIS 16 0.900 -1.549 140.942 165.415 -99.200 -91.000 PHE 18 1.000 6.740 150.747 169.252 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1t21 MET 1 HA 0.00 -0.08 0.14 -0.75 4.52 3.84 3i1t21 MET 1 HB2 0.00 -0.02 0.03 -0.04 2.15 2.12 3i1t21 MET 1 HB3 0.01 0.01 -0.06 -0.04 2.03 1.95 3i1t21 MET 1 HG2 0.00 0.00 0.01 -0.04 2.63 2.60 3i1t21 MET 1 HG3 0.00 0.14 -0.01 -0.04 2.56 2.65 3i1t21 MET 1 HE3 0.00 0.02 0.03 -0.04 2.10 2.11 3i1t21 LYS 2 H 0.00 0.05 0.06 -0.55 8.42 7.97 3i1t21 LYS 2 HA -0.00 -0.02 0.47 -0.75 4.32 4.01 3i1t21 LYS 2 HB2 -0.00 -0.03 0.13 -0.04 1.87 1.92 3i1t21 LYS 2 HB3 0.00 -0.03 0.12 -0.04 1.79 1.85 3i1t21 LYS 2 HG2 -0.00 0.14 -0.22 -0.04 1.46 1.34 3i1t21 LYS 2 HG3 -0.01 -0.02 0.00 -0.04 1.46 1.39 3i1t21 LYS 2 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 3i1t21 LYS 2 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 3i1t21 LYS 2 HE2 -0.01 0.04 -0.07 -0.04 2.99 2.91 3i1t21 LYS 2 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 3i1t21 ARG 3 H 0.01 0.05 0.23 -0.55 8.46 8.20 3i1t21 ARG 3 HA 0.03 0.16 0.47 -0.75 4.34 4.25 3i1t21 ARG 3 HB2 0.04 0.03 0.18 -0.04 1.90 2.11 3i1t21 ARG 3 HB3 0.07 -0.13 0.11 -0.04 1.80 1.81 3i1t21 ARG 3 HG2 0.02 0.26 0.03 -0.04 1.67 1.94 3i1t21 ARG 3 HG3 0.03 -0.02 0.07 -0.04 1.67 1.71 3i1t21 ARG 3 HD2 0.02 0.02 0.03 -0.04 3.22 3.24 3i1t21 ARG 3 HD3 0.04 -0.07 0.06 -0.04 3.22 3.21 3i1t21 THR 4 H 0.05 0.14 0.13 -0.55 8.28 8.05 3i1t21 THR 4 HA 0.04 0.12 0.23 -0.75 4.39 4.03 3i1t21 THR 4 HB 0.06 0.00 0.13 -0.04 4.32 4.46 3i1t21 THR 4 HG23 0.03 0.01 0.05 -0.04 1.22 1.26 3i1t21 PHE 5 H 0.14 0.08 -0.81 -0.55 8.34 7.20 3i1t21 PHE 5 HA -0.01 0.16 0.89 -0.75 4.62 4.90 3i1t21 PHE 5 HB2 -0.01 0.01 -0.11 -0.04 3.15 3.00 3i1t21 PHE 5 HB3 -0.01 -0.03 0.08 -0.04 3.06 3.06 3i1t21 PHE 5 HD2 -0.02 0.03 -0.01 -0.04 7.28 7.24 3i1t21 PHE 5 HE2 -0.02 -0.01 -0.06 -0.04 7.38 7.25 3i1t21 PHE 5 HZ -0.02 -0.03 -0.05 -0.04 7.32 7.18 3i1t21 GLN 6 H -0.15 0.20 -0.06 -0.55 8.47 7.91 3i1t21 GLN 6 HA -0.30 0.21 0.91 -0.75 4.36 4.43 3i1t21 GLN 6 HB2 -0.09 -0.03 0.09 -0.04 2.15 2.08 3i1t21 GLN 6 HB3 -0.11 0.01 0.04 -0.04 2.02 1.92 3i1t21 GLN 6 HG2 -0.05 0.11 -0.46 -0.04 2.40 1.95 3i1t21 GLN 6 HG3 -0.04 -0.03 -0.08 -0.04 2.39 2.20 3i1t21 GLN 6 HE21 -0.03 -0.04 0.05 -0.04 6.97 6.90 3i1t21 GLN 6 HE22 -0.02 0.01 0.00 -0.04 7.69 7.64 3i1t21 PRO 7 HA -0.36 -0.03 0.21 -0.51 4.44 3.76 3i1t21 PRO 7 HB2 -0.14 -0.03 -0.06 -0.04 2.28 2.02 3i1t21 PRO 7 HB3 -0.29 0.04 0.05 -0.04 2.02 1.78 3i1t21 PRO 7 HG2 -0.18 0.03 0.06 -0.04 2.03 1.90 3i1t21 PRO 7 HG3 -0.20 0.06 0.04 -0.04 2.03 1.90 3i1t21 PRO 7 HD2 -0.33 0.16 0.20 -0.04 3.68 3.67 3i1t21 PRO 7 HD3 -0.91 0.16 -0.04 -0.04 3.65 2.81 3i1t21 SER 8 H -0.06 0.12 -0.02 -0.55 8.46 7.95 3i1t21 SER 8 HA -0.04 0.09 0.48 -0.75 4.49 4.27 3i1t21 SER 8 HB2 -0.02 -0.19 0.15 -0.04 3.95 3.85 3i1t21 SER 8 HB3 -0.04 0.17 0.20 -0.04 3.93 4.23 3i1t21 VAL 9 H -0.01 0.25 0.11 -0.55 8.24 8.04 3i1t21 VAL 9 HA 0.02 0.07 0.18 -0.75 4.13 3.65 3i1t21 VAL 9 HB 0.01 0.04 0.12 -0.04 2.12 2.25 3i1t21 VAL 9 HG13 0.01 0.02 -0.04 -0.04 0.97 0.91 3i1t21 VAL 9 HG23 0.02 0.03 -0.02 -0.04 0.95 0.94 3i1t21 LEU 10 H 0.01 0.10 -0.16 -0.55 8.37 7.77 3i1t21 LEU 10 HA 0.02 0.09 0.36 -0.75 4.35 4.06 3i1t21 LEU 10 HB2 0.01 -0.01 0.11 -0.04 1.64 1.71 3i1t21 LEU 10 HB3 0.01 0.02 0.04 -0.04 1.64 1.66 3i1t21 LEU 10 HG 0.01 0.01 0.07 -0.04 1.64 1.69 3i1t21 LEU 10 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 3i1t21 LEU 10 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 3i1t21 LYS 11 H 0.01 0.21 -0.18 -0.55 8.42 7.90 3i1t21 LYS 11 HA 0.03 0.10 0.51 -0.75 4.32 4.21 3i1t21 LYS 11 HB2 0.02 0.00 0.05 -0.04 1.87 1.89 3i1t21 LYS 11 HB3 0.01 0.06 0.15 -0.04 1.79 1.96 3i1t21 LYS 11 HG2 0.04 0.04 -0.29 -0.04 1.46 1.21 3i1t21 LYS 11 HG3 0.04 -0.03 -0.09 -0.04 1.46 1.34 3i1t21 LYS 11 HD2 0.03 0.03 -0.06 -0.04 1.69 1.66 3i1t21 LYS 11 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 3i1t21 LYS 11 HE2 0.00 -0.06 0.01 -0.04 2.99 2.90 3i1t21 LYS 11 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 3i1t21 ARG 12 H 0.03 0.68 0.12 -0.55 8.46 8.73 3i1t21 ARG 12 HA 0.05 0.06 0.31 -0.75 4.34 4.00 3i1t21 ARG 12 HB2 0.04 -0.11 -0.02 -0.04 1.90 1.77 3i1t21 ARG 12 HB3 0.04 -0.01 -0.03 -0.04 1.80 1.76 3i1t21 ARG 12 HG2 0.04 0.06 -0.22 -0.04 1.67 1.51 3i1t21 ARG 12 HG3 0.05 0.01 -0.02 -0.04 1.67 1.68 3i1t21 ARG 12 HD2 0.06 -0.07 -0.08 -0.04 3.22 3.08 3i1t21 ARG 12 HD3 0.05 0.07 -0.08 -0.04 3.22 3.21 3i1t21 ASN 13 H 0.05 0.31 -0.76 -0.55 8.53 7.59 3i1t21 ASN 13 HA 0.08 0.08 0.46 -0.75 4.76 4.63 3i1t21 ASN 13 HB2 0.05 -0.01 0.05 -0.04 2.88 2.93 3i1t21 ASN 13 HB3 0.04 0.15 0.13 -0.04 2.79 3.07 3i1t21 ASN 13 HD21 0.05 0.01 0.07 -0.04 7.03 7.13 3i1t21 ASN 13 HD22 0.04 0.01 -0.00 -0.04 7.74 7.75 3i1t21 ARG 14 H 0.05 0.40 0.12 -0.55 8.46 8.47 3i1t21 ARG 14 HA 0.03 -0.04 0.33 -0.75 4.34 3.91 3i1t21 ARG 14 HB2 0.03 0.23 0.28 -0.04 1.90 2.40 3i1t21 ARG 14 HB3 0.03 0.01 0.11 -0.04 1.80 1.90 3i1t21 ARG 14 HG2 0.01 0.00 0.11 -0.04 1.67 1.76 3i1t21 ARG 14 HG3 0.02 -0.04 0.10 -0.04 1.67 1.70 3i1t21 ARG 14 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 3i1t21 ARG 14 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 3i1t21 SER 15 H 0.09 0.42 -0.41 -0.55 8.46 8.02 3i1t21 SER 15 HA -0.01 0.22 0.99 -0.75 4.49 4.94 3i1t21 SER 15 HB2 0.12 0.05 -0.00 -0.04 3.95 4.08 3i1t21 SER 15 HB3 0.04 -0.00 0.14 -0.04 3.93 4.06 3i1t21 HIS 16 H 0.12 0.18 -0.08 -0.55 8.41 8.08 3i1t21 HIS 16 HA 0.01 0.14 0.60 -0.75 4.63 4.63 3i1t21 HIS 16 HB2 0.03 0.26 0.07 -0.04 3.26 3.58 3i1t21 HIS 16 HB3 0.03 -0.06 0.09 -0.04 3.20 3.21 3i1t21 HIS 16 HD2 0.01 -0.05 0.05 -0.04 6.97 6.94 3i1t21 HIS 16 HE1 0.02 -0.07 -0.03 -0.04 7.75 7.63 3i1t21 GLY 17 H 0.08 0.40 0.23 -0.55 8.43 8.59 3i1t21 GLY 17 HA2 0.11 0.08 0.34 -0.51 4.01 4.02 3i1t21 GLY 17 HA3 0.08 0.03 0.39 -0.51 4.01 4.01 3i1t21 PHE 18 H 0.21 0.13 0.18 -0.55 8.34 8.31 3i1t21 PHE 18 HA 0.01 0.16 0.34 -0.75 4.62 4.37 3i1t21 PHE 18 HB2 0.01 0.00 0.12 -0.04 3.15 3.24 3i1t21 PHE 18 HB3 0.01 -0.05 0.17 -0.04 3.06 3.15 3i1t21 PHE 18 HD2 0.01 -0.00 -0.06 -0.04 7.28 7.19 3i1t21 PHE 18 HE2 0.00 0.04 -0.04 -0.04 7.38 7.34 3i1t21 PHE 18 HZ 0.00 0.03 -0.03 -0.04 7.32 7.29 3i1t21 ARG 19 H 0.16 0.12 -0.04 -0.55 8.46 8.14 3i1t21 ARG 19 HA -0.15 0.06 0.27 -0.75 4.34 3.76 3i1t21 ARG 19 HB2 0.04 0.00 0.05 -0.04 1.90 1.95 3i1t21 ARG 19 HB3 0.00 0.00 0.01 -0.04 1.80 1.77 3i1t21 ARG 19 HG2 0.13 0.03 0.04 -0.04 1.67 1.83 3i1t21 ARG 19 HG3 0.18 -0.06 0.07 -0.04 1.67 1.82 3i1t21 ARG 19 HD2 0.07 0.01 0.02 -0.04 3.22 3.28 3i1t21 ARG 19 HD3 0.05 0.02 0.01 -0.04 3.22 3.26 3i1t21 ALA 20 H -0.04 0.12 -0.56 -0.55 8.40 7.37 3i1t21 ALA 20 HA -0.07 0.07 0.48 -0.75 4.34 4.07 3i1t21 ALA 20 HB3 -0.04 0.03 -0.03 -0.04 1.41 1.33 3i1t21 ARG 21 H -0.16 0.45 -0.20 -0.55 8.46 8.00 3i1t21 ARG 21 HA -0.10 0.06 0.43 -0.75 4.34 3.98 3i1t21 ARG 21 HB2 -0.05 0.18 -0.04 -0.04 1.90 1.94 3i1t21 ARG 21 HB3 -0.20 0.00 0.13 -0.04 1.80 1.69 3i1t21 ARG 21 HG2 -0.06 -0.08 -0.12 -0.04 1.67 1.37 3i1t21 ARG 21 HG3 -0.06 -0.06 -0.08 -0.04 1.67 1.43 3i1t21 ARG 21 HD2 0.04 -0.01 -0.04 -0.04 3.22 3.17 3i1t21 ARG 21 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.10 3i1t21 MET 22 H -0.40 0.52 -0.12 -0.55 8.47 7.93 3i1t21 MET 22 HA -0.21 0.02 0.53 -0.75 4.52 4.11 3i1t21 MET 22 HB2 -0.84 -0.03 0.03 -0.04 2.15 1.27 3i1t21 MET 22 HB3 -0.53 0.07 0.02 -0.04 2.03 1.55 3i1t21 MET 22 HG2 -0.13 -0.04 0.16 -0.04 2.63 2.59 3i1t21 MET 22 HG3 -0.13 -0.02 0.05 -0.04 2.56 2.41 3i1t21 MET 22 HE3 -0.10 0.01 -0.15 -0.04 2.10 1.82 3i1t21 ALA 23 H -0.14 0.23 -0.66 -0.55 8.40 7.28 3i1t21 ALA 23 HA -0.07 0.09 0.73 -0.75 4.34 4.33 3i1t21 ALA 23 HB3 -0.06 0.02 0.17 -0.04 1.41 1.49 3i1t21 THR 24 H -0.07 0.34 -0.47 -0.55 8.28 7.53 3i1t21 THR 24 HA -0.04 0.04 0.39 -0.75 4.39 4.03 3i1t21 THR 24 HB -0.05 0.41 0.29 -0.04 4.32 4.92 3i1t21 THR 24 HG23 -0.06 -0.08 -0.09 -0.04 1.22 0.94 3i1t21 LYS 25 H -0.03 0.25 0.15 -0.55 8.42 8.25 3i1t21 LYS 25 HA -0.03 0.13 0.43 -0.75 4.32 4.10 3i1t21 LYS 25 HB2 -0.02 0.03 0.12 -0.04 1.87 1.95 3i1t21 LYS 25 HB3 -0.02 0.03 0.07 -0.04 1.79 1.83 3i1t21 LYS 25 HG2 -0.01 0.02 0.13 -0.04 1.46 1.56 3i1t21 LYS 25 HG3 -0.01 0.01 0.11 -0.04 1.46 1.53 3i1t21 LYS 25 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 3i1t21 LYS 25 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 3i1t21 LYS 25 HE2 -0.01 0.01 0.03 -0.04 2.99 2.97 3i1t21 LYS 25 HE3 -0.01 0.01 0.01 -0.04 2.99 2.97 3i1t21 ASN 26 H -0.03 0.02 -0.30 -0.55 8.53 7.67 3i1t21 ASN 26 HA -0.02 0.23 0.84 -0.75 4.76 5.07 3i1t21 ASN 26 HB2 -0.02 -0.04 0.01 -0.04 2.88 2.79 3i1t21 ASN 26 HB3 -0.02 0.04 -0.04 -0.04 2.79 2.73 3i1t21 ASN 26 HD21 -0.01 0.01 0.01 -0.04 7.03 7.01 3i1t21 ASN 26 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.68 3i1t21 GLY 27 H -0.03 0.05 -0.26 -0.55 8.43 7.64 3i1t21 GLY 27 HA2 -0.03 0.20 0.76 -0.51 4.01 4.43 3i1t21 GLY 27 HA3 -0.05 0.13 0.28 -0.51 4.01 3.86 3i1t21 ARG 28 H -0.05 0.78 0.34 -0.55 8.46 8.97 3i1t21 ARG 28 HA -0.06 0.09 0.42 -0.75 4.34 4.04 3i1t21 ARG 28 HB2 -0.09 -0.05 0.17 -0.04 1.90 1.90 3i1t21 ARG 28 HB3 -0.06 0.18 0.22 -0.04 1.80 2.09 3i1t21 ARG 28 HG2 -0.02 -0.06 -0.13 -0.04 1.67 1.41 3i1t21 ARG 28 HG3 -0.02 -0.06 -0.31 -0.04 1.67 1.24 3i1t21 ARG 28 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.09 3i1t21 ARG 28 HD3 -0.04 0.04 0.02 -0.04 3.22 3.20 3i1t21 GLN 29 H -0.02 0.09 -0.64 -0.55 8.47 7.35 3i1t21 GLN 29 HA -0.00 0.02 0.20 -0.75 4.36 3.82 3i1t21 GLN 29 HB2 -0.01 0.13 -0.04 -0.04 2.15 2.19 3i1t21 GLN 29 HB3 -0.01 0.12 -0.30 -0.04 2.02 1.78 3i1t21 GLN 29 HG2 -0.00 -0.04 0.02 -0.04 2.40 2.33 3i1t21 GLN 29 HG3 -0.00 -0.03 0.06 -0.04 2.39 2.37 3i1t21 GLN 29 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 3i1t21 GLN 29 HE22 -0.00 -0.04 0.01 -0.04 7.69 7.62 3i1t21 VAL 30 H -0.01 0.73 -0.96 -0.55 8.24 7.45 3i1t21 VAL 30 HA 0.00 0.03 0.60 -0.75 4.13 4.00 3i1t21 VAL 30 HB -0.01 0.19 0.14 -0.04 2.12 2.41 3i1t21 VAL 30 HG13 0.01 -0.03 -0.08 -0.04 0.97 0.84 3i1t21 VAL 30 HG23 -0.01 -0.02 0.09 -0.04 0.95 0.97 3i1t21 LEU 31 H 0.01 0.82 0.10 -0.55 8.37 8.75 3i1t21 LEU 31 HA 0.04 0.06 0.50 -0.75 4.35 4.20 3i1t21 LEU 31 HB2 0.04 0.17 0.14 -0.04 1.64 1.94 3i1t21 LEU 31 HB3 0.08 -0.05 0.17 -0.04 1.64 1.79 3i1t21 LEU 31 HG 0.04 0.01 0.02 -0.04 1.64 1.67 3i1t21 LEU 31 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.92 3i1t21 LEU 31 HD23 0.13 -0.00 -0.01 -0.04 0.89 0.97 3i1t21 ALA 32 H 0.01 0.23 -1.02 -0.55 8.40 7.07 3i1t21 ALA 32 HA 0.02 0.14 0.73 -0.75 4.34 4.47 3i1t21 ALA 32 HB3 0.01 0.06 0.04 -0.04 1.41 1.47 3i1t21 ARG 33 H 0.01 0.31 0.07 -0.55 8.46 8.29 3i1t21 ARG 33 HA 0.01 0.10 0.62 -0.75 4.34 4.31 3i1t21 ARG 33 HB2 0.01 0.10 0.02 -0.04 1.90 1.98 3i1t21 ARG 33 HB3 0.01 -0.00 0.09 -0.04 1.80 1.85 3i1t21 ARG 33 HG2 0.00 -0.00 0.04 -0.04 1.67 1.67 3i1t21 ARG 33 HG3 0.01 -0.05 0.04 -0.04 1.67 1.63 3i1t21 ARG 33 HD2 0.00 0.01 0.06 -0.04 3.22 3.25 3i1t21 ARG 33 HD3 0.01 0.06 0.23 -0.04 3.22 3.47 3i1t21 ARG 34 H 0.02 0.22 -0.28 -0.55 8.46 7.86 3i1t21 ARG 34 HA 0.02 0.08 0.43 -0.75 4.34 4.12 3i1t21 ARG 34 HB2 0.03 -0.20 0.20 -0.04 1.90 1.89 3i1t21 ARG 34 HB3 0.03 0.07 -0.05 -0.04 1.80 1.82 3i1t21 ARG 34 HG2 0.02 0.01 -0.02 -0.04 1.67 1.64 3i1t21 ARG 34 HG3 0.04 -0.04 -0.08 -0.04 1.67 1.55 3i1t21 ARG 34 HD2 0.03 0.17 0.08 -0.04 3.22 3.46 3i1t21 ARG 34 HD3 0.02 -0.07 0.00 -0.04 3.22 3.14 3i1t21 ARG 35 H 0.02 0.28 -0.35 -0.55 8.46 7.85 3i1t21 ARG 35 HA 0.01 0.25 0.63 -0.75 4.34 4.48 3i1t21 ARG 35 HB2 0.02 0.14 0.18 -0.04 1.90 2.20 3i1t21 ARG 35 HB3 0.01 -0.05 0.09 -0.04 1.80 1.81 3i1t21 ARG 35 HG2 0.02 0.03 0.09 -0.04 1.67 1.76 3i1t21 ARG 35 HG3 0.03 -0.00 0.04 -0.04 1.67 1.70 3i1t21 ARG 35 HD2 0.02 -0.04 0.05 -0.04 3.22 3.21 3i1t21 ARG 35 HD3 0.02 -0.05 0.04 -0.04 3.22 3.19 3i1t21 ALA 36 H 0.01 0.26 -0.45 -0.55 8.40 7.68 3i1t21 ALA 36 HA 0.01 0.07 0.62 -0.75 4.34 4.29 3i1t21 ALA 36 HB3 0.01 0.01 0.12 -0.04 1.41 1.50 3i1t21 LYS 37 H 0.01 0.29 -0.68 -0.55 8.42 7.48 3i1t21 LYS 37 HA 0.00 0.11 0.73 -0.75 4.32 4.40 3i1t21 LYS 37 HB2 0.01 0.23 0.04 -0.04 1.87 2.10 3i1t21 LYS 37 HB3 0.01 -0.12 -0.01 -0.04 1.79 1.62 3i1t21 LYS 37 HG2 0.00 -0.05 0.05 -0.04 1.46 1.42 3i1t21 LYS 37 HG3 0.01 0.03 -0.05 -0.04 1.46 1.41 3i1t21 LYS 37 HD2 0.01 0.03 -0.03 -0.04 1.69 1.66 3i1t21 LYS 37 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 3i1t21 LYS 37 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 3i1t21 LYS 37 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 3i1t21 GLY 38 H 0.01 0.12 -0.71 -0.55 8.43 7.31 3i1t21 GLY 38 HA2 0.01 0.05 0.37 -0.51 4.01 3.93 3i1t21 GLY 38 HA3 0.00 -0.05 0.44 -0.51 4.01 3.89 3i1t21 ARG 39 H 0.00 0.33 0.21 -0.55 8.46 8.45 3i1t21 ARG 39 HA 0.00 -0.10 0.34 -0.75 4.34 3.83 3i1t21 ARG 39 HB2 0.01 0.03 -0.32 -0.04 1.90 1.58 3i1t21 ARG 39 HB3 0.01 0.22 -0.04 -0.04 1.80 1.96 3i1t21 ARG 39 HG2 0.01 0.06 -0.22 -0.04 1.67 1.47 3i1t21 ARG 39 HG3 0.01 -0.15 -0.41 -0.04 1.67 1.08 3i1t21 ARG 39 HD2 0.00 -0.06 -0.06 -0.04 3.22 3.07 3i1t21 ARG 39 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.17 3i1t21 ALA 40 H 0.00 0.08 0.05 -0.55 8.40 7.98 3i1t21 ALA 40 HA -0.00 0.08 0.30 -0.75 4.34 3.96 3i1t21 ALA 40 HB3 -0.00 -0.02 0.12 -0.04 1.41 1.47 3i1t21 ARG 41 H 0.00 0.10 -0.02 -0.55 8.46 7.98 3i1t21 ARG 41 HA -0.00 0.10 0.69 -0.75 4.34 4.37 3i1t21 ARG 41 HB2 0.00 0.07 0.19 -0.04 1.90 2.12 3i1t21 ARG 41 HB3 0.00 -0.19 0.12 -0.04 1.80 1.70 3i1t21 ARG 41 HG2 -0.00 0.01 0.03 -0.04 1.67 1.66 3i1t21 ARG 41 HG3 -0.00 -0.02 -0.02 -0.04 1.67 1.58 3i1t21 ARG 41 HD2 0.00 -0.01 0.04 -0.04 3.22 3.21 3i1t21 ARG 41 HD3 -0.00 0.04 0.02 -0.04 3.22 3.23 3i1t21 LEU 42 H -0.00 0.26 0.18 -0.55 8.37 8.27 3i1t21 LEU 42 HA 0.02 0.16 0.06 -0.75 4.35 3.84 3i1t21 LEU 42 HB2 0.01 0.15 0.14 -0.04 1.64 1.90 3i1t21 LEU 42 HB3 0.03 -0.13 0.02 -0.04 1.64 1.52 3i1t21 LEU 42 HG 0.06 -0.08 0.02 -0.04 1.64 1.60 3i1t21 LEU 42 HD13 0.02 0.04 -0.12 -0.04 0.93 0.83 3i1t21 LEU 42 HD23 0.05 -0.01 0.02 -0.04 0.89 0.90 3i1t21 THR 43 H 0.03 -0.31 -0.37 -0.55 8.28 7.08 3i1t21 THR 43 HA 0.06 0.24 0.55 -0.75 4.39 4.49 3i1t21 THR 43 HB 0.13 0.17 -0.32 -0.04 4.32 4.26 3i1t21 THR 43 HG23 0.14 -0.09 -0.16 -0.04 1.22 1.06 3i1t21 VAL 44 H 0.02 -0.04 -0.11 -0.55 8.24 7.56 3i1t21 VAL 44 HA 0.02 -0.04 0.32 -0.75 4.13 3.67 3i1t21 VAL 44 HB 0.02 -0.02 0.17 -0.04 2.12 2.25 3i1t21 VAL 44 HG13 0.01 0.03 0.02 -0.04 0.97 0.99 3i1t21 VAL 44 HG23 0.02 0.03 -0.29 -0.04 0.95 0.67 3i1t21 SER 45 H 0.04 0.01 -0.41 -0.55 8.46 7.54 3i1t21 SER 45 HA 0.06 0.24 0.64 -0.75 4.49 4.68 3i1t21 SER 45 HB2 0.10 -0.04 0.22 -0.04 3.95 4.19 3i1t21 SER 45 HB3 0.12 0.05 0.13 -0.04 3.93 4.19 3i1t21 LYS 46 H 0.02 0.01 -0.67 -0.55 8.42 7.22 3i1t21 LYS 46 HA 0.01 0.27 0.71 -0.75 4.32 4.56 3i1t21 LYS 46 HB2 -0.00 -0.05 -0.02 -0.04 1.87 1.75 3i1t21 LYS 46 HB3 0.00 0.05 0.01 -0.04 1.79 1.82 3i1t21 LYS 46 HG2 -0.02 0.02 -0.05 -0.04 1.46 1.37 3i1t21 LYS 46 HG3 -0.01 0.06 -0.04 -0.04 1.46 1.43 3i1t21 LYS 46 HD2 0.00 -0.28 -1.14 -0.04 1.69 0.24 3i1t21 LYS 46 HD3 -0.03 -0.04 -0.16 -0.04 1.68 1.41 3i1t21 LYS 46 HE2 -0.05 -0.05 -0.11 -0.04 2.99 2.74 3i1t21 LYS 46 HE3 -0.05 0.03 -0.07 -0.04 2.99 2.85