============================================================================= 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 28 1.000 26.446 85.061 87.556 -99.200 -91.000 TRP 39 1.040 29.602 69.092 73.314 -99.200 -91.000 TRP6 39 1.020 29.921 69.874 75.508 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d6gA1 MET 1 HA 0.03 -0.12 0.14 -0.75 4.52 3.81 1d6gA1 MET 1 HB2 0.06 -0.03 -0.12 -0.04 2.15 2.01 1d6gA1 MET 1 HB3 0.04 0.14 -0.20 -0.04 2.03 1.97 1d6gA1 MET 1 HG2 0.02 -0.22 -0.11 -0.04 2.63 2.28 1d6gA1 MET 1 HG3 0.03 -0.07 0.00 -0.04 2.56 2.49 1d6gA1 MET 1 HE3 0.02 -0.02 -0.00 -0.04 2.10 2.05 1d6gA1 ASP 2 H 0.02 0.07 0.02 -0.55 8.40 7.97 1d6gA1 ASP 2 HA 0.01 0.10 0.47 -0.75 4.63 4.46 1d6gA1 ASP 2 HB2 0.01 -0.03 0.10 -0.04 2.71 2.75 1d6gA1 ASP 2 HB3 0.01 0.00 0.01 -0.04 2.70 2.68 1d6gA1 VAL 3 H 0.02 0.06 -0.11 -0.55 8.24 7.66 1d6gA1 VAL 3 HA 0.01 0.03 0.58 -0.75 4.13 4.00 1d6gA1 VAL 3 HB 0.01 0.03 0.09 -0.04 2.12 2.20 1d6gA1 VAL 3 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 1d6gA1 VAL 3 HG23 0.01 -0.00 -0.01 -0.04 0.95 0.91 1d6gA1 VAL 4 H 0.01 0.13 0.15 -0.55 8.24 7.99 1d6gA1 VAL 4 HA 0.01 -0.08 0.37 -0.75 4.13 3.68 1d6gA1 VAL 4 HB 0.01 -0.11 0.08 -0.04 2.12 2.07 1d6gA1 VAL 4 HG13 0.01 0.01 0.01 -0.04 0.97 0.95 1d6gA1 VAL 4 HG23 0.01 0.03 -0.10 -0.04 0.95 0.85 1d6gA1 ASP 5 H 0.02 0.09 -0.00 -0.55 8.40 7.95 1d6gA1 ASP 5 HA 0.03 0.26 0.51 -0.75 4.63 4.68 1d6gA1 ASP 5 HB2 0.02 0.25 0.07 -0.04 2.71 3.01 1d6gA1 ASP 5 HB3 0.02 -0.13 0.07 -0.04 2.70 2.62 1d6gA1 SER 6 H 0.02 0.05 -0.00 -0.55 8.46 7.98 1d6gA1 SER 6 HA 0.02 0.09 0.44 -0.75 4.49 4.28 1d6gA1 SER 6 HB2 0.01 -0.03 0.08 -0.04 3.95 3.97 1d6gA1 SER 6 HB3 0.01 0.06 0.04 -0.04 3.93 4.00 1d6gA1 LEU 7 H 0.02 0.00 -0.29 -0.55 8.37 7.55 1d6gA1 LEU 7 HA 0.02 0.21 0.63 -0.75 4.35 4.46 1d6gA1 LEU 7 HB2 0.02 0.07 0.03 -0.04 1.64 1.71 1d6gA1 LEU 7 HB3 0.01 0.07 -0.00 -0.04 1.64 1.68 1d6gA1 LEU 7 HG 0.01 -0.13 0.01 -0.04 1.64 1.49 1d6gA1 LEU 7 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 1d6gA1 LEU 7 HD23 0.01 0.01 -0.01 -0.04 0.89 0.87 1d6gA1 LEU 8 H 0.04 0.19 -0.27 -0.55 8.37 7.78 1d6gA1 LEU 8 HA 0.09 0.11 0.54 -0.75 4.35 4.33 1d6gA1 LEU 8 HB2 0.06 0.06 0.16 -0.04 1.64 1.89 1d6gA1 LEU 8 HB3 0.12 0.13 0.20 -0.04 1.64 2.05 1d6gA1 LEU 8 HG 0.04 -0.09 0.05 -0.04 1.64 1.60 1d6gA1 LEU 8 HD13 0.06 0.02 0.03 -0.04 0.93 1.00 1d6gA1 LEU 8 HD23 0.08 0.02 0.09 -0.04 0.89 1.03 1d6gA1 VAL 9 H 0.05 0.09 -0.64 -0.55 8.24 7.18 1d6gA1 VAL 9 HA 0.05 0.13 0.68 -0.75 4.13 4.24 1d6gA1 VAL 9 HB 0.02 -0.06 0.01 -0.04 2.12 2.05 1d6gA1 VAL 9 HG13 0.02 0.02 -0.10 -0.04 0.97 0.88 1d6gA1 VAL 9 HG23 0.02 0.01 0.02 -0.04 0.95 0.97 1d6gA1 ASN 10 H 0.03 0.39 0.09 -0.55 8.53 8.49 1d6gA1 ASN 10 HA 0.03 0.03 0.64 -0.75 4.76 4.70 1d6gA1 ASN 10 HB2 0.02 0.10 0.23 -0.04 2.88 3.19 1d6gA1 ASN 10 HB3 0.02 -0.03 0.07 -0.04 2.79 2.81 1d6gA1 ASN 10 HD21 0.02 0.10 0.12 -0.04 7.03 7.22 1d6gA1 ASN 10 HD22 0.01 -0.04 0.02 -0.04 7.74 7.70 1d6gA1 GLY 11 H 0.04 0.18 0.06 -0.55 8.43 8.17 1d6gA1 GLY 11 HA2 0.04 -0.03 0.37 -0.51 4.01 3.87 1d6gA1 GLY 11 HA3 0.03 0.17 0.67 -0.51 4.01 4.38 1d6gA1 SER 12 H 0.06 0.53 -0.43 -0.55 8.46 8.07 1d6gA1 SER 12 HA 0.14 0.05 0.17 -0.75 4.49 4.09 1d6gA1 SER 12 HB2 0.11 0.11 -0.32 -0.04 3.95 3.81 1d6gA1 SER 12 HB3 0.16 -0.01 0.07 -0.04 3.93 4.11 1d6gA1 ASN 13 H 0.17 0.28 0.20 -0.55 8.53 8.64 1d6gA1 ASN 13 HA -0.18 0.07 0.54 -0.75 4.76 4.43 1d6gA1 ASN 13 HB2 0.38 -0.01 0.06 -0.04 2.88 3.27 1d6gA1 ASN 13 HB3 0.09 0.07 0.03 -0.04 2.79 2.93 1d6gA1 ASN 13 HD21 0.06 -0.01 -0.02 -0.04 7.03 7.02 1d6gA1 ASN 13 HD22 -0.07 0.04 -0.01 -0.04 7.74 7.66 1d6gA1 ILE 14 H -0.24 0.06 0.09 -0.55 8.25 7.61 1d6gA1 ILE 14 HA -0.06 0.15 0.43 -0.75 4.18 3.94 1d6gA1 ILE 14 HB -0.08 0.02 0.08 -0.04 1.89 1.87 1d6gA1 ILE 14 HG12 -0.14 0.03 -0.05 -0.04 1.49 1.28 1d6gA1 ILE 14 HG13 -0.26 -0.07 -0.01 -0.04 1.21 0.83 1d6gA1 ILE 14 HG23 -0.11 0.01 0.01 -0.04 0.93 0.80 1d6gA1 ILE 14 HD13 -0.11 -0.00 -0.14 -0.04 0.88 0.59 1d6gA1 THR 15 H -0.04 -0.06 -0.45 -0.55 8.28 7.17 1d6gA1 THR 15 HA -0.01 0.12 0.54 -0.75 4.39 4.28 1d6gA1 THR 15 HB 0.02 0.29 -0.04 -0.04 4.32 4.55 1d6gA1 THR 15 HG23 -0.00 -0.02 0.01 -0.04 1.22 1.16 1d6gA1 PRO 16 HA 0.01 0.10 0.24 -0.51 4.44 4.28 1d6gA1 PRO 16 HB2 0.02 -0.02 -0.06 -0.04 2.28 2.17 1d6gA1 PRO 16 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 1d6gA1 PRO 16 HG2 0.00 -0.02 0.05 -0.04 2.03 2.02 1d6gA1 PRO 16 HG3 -0.00 0.07 0.04 -0.04 2.03 2.10 1d6gA1 PRO 16 HD2 0.01 0.03 0.14 -0.04 3.68 3.82 1d6gA1 PRO 16 HD3 -0.01 0.29 0.29 -0.04 3.65 4.19 1d6gA1 PRO 17 HA 0.04 0.05 0.48 -0.51 4.44 4.50 1d6gA1 PRO 17 HB2 0.03 -0.03 0.06 -0.04 2.28 2.30 1d6gA1 PRO 17 HB3 0.03 0.01 0.07 -0.04 2.02 2.09 1d6gA1 PRO 17 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 1d6gA1 PRO 17 HG3 0.03 0.09 0.09 -0.04 2.03 2.21 1d6gA1 PRO 17 HD2 0.02 0.06 0.20 -0.04 3.68 3.92 1d6gA1 PRO 17 HD3 0.02 0.21 0.18 -0.04 3.65 4.02 1d6gA1 CYS 18 H 0.07 0.23 0.14 -0.55 8.50 8.39 1d6gA1 CYS 18 HA 0.05 0.05 0.33 -0.75 4.58 4.26 1d6gA1 CYS 18 HB2 0.15 0.02 -0.02 -0.04 2.97 3.07 1d6gA1 CYS 18 HB3 0.05 -0.07 0.00 -0.04 2.97 2.92 1d6gA1 GLU 19 H 0.06 0.20 -0.01 -0.55 8.60 8.30 1d6gA1 GLU 19 HA 0.10 0.16 0.85 -0.75 4.29 4.65 1d6gA1 GLU 19 HB2 0.05 0.01 -0.03 -0.04 2.09 2.07 1d6gA1 GLU 19 HB3 0.04 -0.02 0.11 -0.04 1.99 2.09 1d6gA1 GLU 19 HG2 0.03 0.06 0.02 -0.04 2.34 2.41 1d6gA1 GLU 19 HG3 0.03 0.00 -0.01 -0.04 2.34 2.32 1d6gA1 LEU 20 H 0.18 0.23 0.11 -0.55 8.37 8.34 1d6gA1 LEU 20 HA 0.06 0.13 0.85 -0.75 4.35 4.63 1d6gA1 LEU 20 HB2 0.09 0.06 -0.03 -0.04 1.64 1.71 1d6gA1 LEU 20 HB3 0.25 0.01 0.11 -0.04 1.64 1.96 1d6gA1 LEU 20 HG 0.07 -0.22 -0.08 -0.04 1.64 1.36 1d6gA1 LEU 20 HD13 0.01 0.02 0.05 -0.04 0.93 0.97 1d6gA1 LEU 20 HD23 0.02 0.02 -0.02 -0.04 0.89 0.88 1d6gA1 GLY 21 H 0.04 0.15 0.12 -0.55 8.43 8.19 1d6gA1 GLY 21 HA2 0.03 0.14 0.38 -0.51 4.01 4.05 1d6gA1 GLY 21 HA3 0.03 0.01 0.30 -0.51 4.01 3.84 1d6gA1 LEU 22 H 0.04 -0.02 -0.16 -0.55 8.37 7.69 1d6gA1 LEU 22 HA 0.03 0.07 0.43 -0.75 4.35 4.13 1d6gA1 LEU 22 HB2 0.03 -0.02 0.08 -0.04 1.64 1.69 1d6gA1 LEU 22 HB3 0.05 -0.05 0.04 -0.04 1.64 1.64 1d6gA1 LEU 22 HG 0.04 0.02 -0.15 -0.04 1.64 1.51 1d6gA1 LEU 22 HD13 0.02 0.01 0.02 -0.04 0.93 0.93 1d6gA1 LEU 22 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 1d6gA1 GLU 23 H 0.10 0.01 -0.26 -0.55 8.60 7.91 1d6gA1 GLU 23 HA 0.05 -0.00 0.53 -0.75 4.29 4.11 1d6gA1 GLU 23 HB2 0.26 -0.05 0.03 -0.04 2.09 2.28 1d6gA1 GLU 23 HB3 0.18 0.06 0.02 -0.04 1.99 2.21 1d6gA1 GLU 23 HG2 -0.39 -0.05 -0.08 -0.04 2.34 1.78 1d6gA1 GLU 23 HG3 -0.12 0.01 -0.61 -0.04 2.34 1.59 1d6gA1 ASN 24 H 0.00 0.05 0.10 -0.55 8.53 8.13 1d6gA1 ASN 24 HA -0.00 0.19 0.53 -0.75 4.76 4.73 1d6gA1 ASN 24 HB2 -0.01 -0.09 0.18 -0.04 2.88 2.92 1d6gA1 ASN 24 HB3 -0.01 0.02 0.05 -0.04 2.79 2.80 1d6gA1 ASN 24 HD21 0.00 -0.05 0.09 -0.04 7.03 7.02 1d6gA1 ASN 24 HD22 0.01 0.02 0.04 -0.04 7.74 7.76 1d6gA1 GLU 25 H -0.05 0.06 0.05 -0.55 8.60 8.12 1d6gA1 GLU 25 HA -0.05 0.14 0.65 -0.75 4.29 4.28 1d6gA1 GLU 25 HB2 -0.04 0.01 0.07 -0.04 2.09 2.08 1d6gA1 GLU 25 HB3 -0.07 -0.04 0.17 -0.04 1.99 2.01 1d6gA1 GLU 25 HG2 -0.05 -0.00 -0.02 -0.04 2.34 2.22 1d6gA1 GLU 25 HG3 -0.09 -0.02 -0.18 -0.04 2.34 2.02 1d6gA1 THR 26 H -0.07 0.29 0.05 -0.55 8.28 8.00 1d6gA1 THR 26 HA -0.35 0.02 0.54 -0.75 4.39 3.84 1d6gA1 THR 26 HB -0.00 0.04 0.22 -0.04 4.32 4.54 1d6gA1 THR 26 HG23 0.03 0.01 -0.04 -0.04 1.22 1.18 1d6gA1 LEU 27 H -0.44 0.26 0.12 -0.55 8.37 7.77 1d6gA1 LEU 27 HA -0.08 0.36 0.67 -0.75 4.35 4.54 1d6gA1 LEU 27 HB2 -0.06 0.02 0.11 -0.04 1.64 1.66 1d6gA1 LEU 27 HB3 -0.09 0.02 -0.04 -0.04 1.64 1.48 1d6gA1 LEU 27 HG -0.21 0.07 0.02 -0.04 1.64 1.48 1d6gA1 LEU 27 HD13 -0.17 -0.02 -0.07 -0.04 0.93 0.63 1d6gA1 LEU 27 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 1d6gA1 PHE 28 H -0.17 0.10 -0.31 -0.55 8.34 7.41 1d6gA1 PHE 28 HA 0.01 0.06 0.59 -0.75 4.62 4.52 1d6gA1 PHE 28 HB2 0.01 0.19 0.16 -0.04 3.15 3.46 1d6gA1 PHE 28 HB3 0.01 -0.01 0.02 -0.04 3.06 3.04 1d6gA1 PHE 28 HD2 0.01 0.03 -0.02 -0.04 7.28 7.26 1d6gA1 PHE 28 HE2 0.00 -0.02 -0.01 -0.04 7.38 7.32 1d6gA1 PHE 28 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 1d6gA1 CYS 29 H 0.14 0.13 0.08 -0.55 8.50 8.30 1d6gA1 CYS 29 HA 0.06 -0.04 0.34 -0.75 4.58 4.19 1d6gA1 CYS 29 HB2 0.06 0.09 0.11 -0.04 2.97 3.19 1d6gA1 CYS 29 HB3 0.04 0.03 -0.05 -0.04 2.97 2.95 1d6gA1 LEU 30 H 0.06 0.39 0.04 -0.55 8.37 8.31 1d6gA1 LEU 30 HA 0.04 0.04 0.35 -0.75 4.35 4.02 1d6gA1 LEU 30 HB2 0.04 0.17 -0.25 -0.04 1.64 1.56 1d6gA1 LEU 30 HB3 0.04 -0.03 0.09 -0.04 1.64 1.71 1d6gA1 LEU 30 HG 0.06 -0.10 -0.03 -0.04 1.64 1.53 1d6gA1 LEU 30 HD13 0.05 0.06 0.00 -0.04 0.93 1.00 1d6gA1 LEU 30 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 1d6gA1 ASP 31 H 0.06 0.13 0.09 -0.55 8.40 8.13 1d6gA1 ASP 31 HA 0.03 0.14 0.43 -0.75 4.63 4.48 1d6gA1 ASP 31 HB2 0.06 0.01 0.12 -0.04 2.71 2.86 1d6gA1 ASP 31 HB3 0.05 0.03 0.03 -0.04 2.70 2.77 1d6gA1 GLN 32 H 0.06 0.02 -0.37 -0.55 8.47 7.64 1d6gA1 GLN 32 HA 0.04 0.04 0.30 -0.75 4.36 3.99 1d6gA1 GLN 32 HB2 0.01 -0.01 -0.11 -0.04 2.15 1.99 1d6gA1 GLN 32 HB3 0.01 0.13 0.26 -0.04 2.02 2.38 1d6gA1 GLN 32 HG2 -0.01 -0.05 -0.04 -0.04 2.40 2.26 1d6gA1 GLN 32 HG3 -0.01 0.05 -0.18 -0.04 2.39 2.21 1d6gA1 GLN 32 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 1d6gA1 GLN 32 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.63 1d6gA1 PRO 33 HA 0.30 -0.03 0.24 -0.51 4.44 4.44 1d6gA1 PRO 33 HB2 -0.00 0.02 0.09 -0.04 2.28 2.35 1d6gA1 PRO 33 HB3 0.23 0.03 -0.03 -0.04 2.02 2.21 1d6gA1 PRO 33 HG2 0.11 0.13 0.10 -0.04 2.03 2.33 1d6gA1 PRO 33 HG3 0.24 -0.04 0.12 -0.04 2.03 2.31 1d6gA1 PRO 33 HD2 0.05 0.12 0.17 -0.04 3.68 3.98 1d6gA1 PRO 33 HD3 0.10 0.05 0.15 -0.04 3.65 3.91 1d6gA1 ARG 34 H -0.49 0.17 0.05 -0.55 8.46 7.64 1d6gA1 ARG 34 HA -0.37 0.03 0.67 -0.75 4.34 3.91 1d6gA1 ARG 34 HB2 -0.10 0.02 0.12 -0.04 1.90 1.90 1d6gA1 ARG 34 HB3 -0.15 -0.04 0.02 -0.04 1.80 1.59 1d6gA1 ARG 34 HG2 -0.11 0.01 -0.06 -0.04 1.67 1.47 1d6gA1 ARG 34 HG3 -0.07 0.18 -0.44 -0.04 1.67 1.30 1d6gA1 ARG 34 HD2 -0.03 -0.00 -0.01 -0.04 3.22 3.13 1d6gA1 ARG 34 HD3 -0.06 -0.07 -0.02 -0.04 3.22 3.04 1d6gA1 PRO 35 HA -0.40 0.11 0.30 -0.51 4.44 3.94 1d6gA1 PRO 35 HB2 -0.26 0.06 -0.12 -0.04 2.28 1.92 1d6gA1 PRO 35 HB3 -0.22 0.05 0.06 -0.04 2.02 1.87 1d6gA1 PRO 35 HG2 -0.26 -0.07 0.04 -0.04 2.03 1.70 1d6gA1 PRO 35 HG3 -0.12 0.04 0.06 -0.04 2.03 1.96 1d6gA1 PRO 35 HD2 -0.28 0.03 0.43 -0.04 3.68 3.82 1d6gA1 PRO 35 HD3 -0.17 0.12 0.10 -0.04 3.65 3.65 1d6gA1 SER 36 H -0.35 0.16 -0.02 -0.55 8.46 7.71 1d6gA1 SER 36 HA -0.41 0.08 0.50 -0.75 4.49 3.91 1d6gA1 SER 36 HB2 -0.14 0.02 0.04 -0.04 3.95 3.83 1d6gA1 SER 36 HB3 -0.11 -0.04 0.18 -0.04 3.93 3.92 1d6gA1 LYS 37 H -0.13 0.21 -0.03 -0.55 8.42 7.92 1d6gA1 LYS 37 HA 0.05 0.21 0.48 -0.75 4.32 4.31 1d6gA1 LYS 37 HB2 0.04 0.02 0.12 -0.04 1.87 2.01 1d6gA1 LYS 37 HB3 -0.03 0.13 -0.08 -0.04 1.79 1.76 1d6gA1 LYS 37 HG2 -0.12 0.05 -0.28 -0.04 1.46 1.07 1d6gA1 LYS 37 HG3 0.13 -0.22 0.06 -0.04 1.46 1.39 1d6gA1 LYS 37 HD2 0.03 0.01 0.03 -0.04 1.69 1.71 1d6gA1 LYS 37 HD3 -0.03 0.05 -0.05 -0.04 1.68 1.61 1d6gA1 LYS 37 HE2 -0.00 0.04 -0.00 -0.04 2.99 2.98 1d6gA1 LYS 37 HE3 0.09 -0.08 0.05 -0.04 2.99 3.00 1d6gA1 GLU 38 H 0.18 0.01 0.12 -0.55 8.60 8.37 1d6gA1 GLU 38 HA 0.17 0.27 0.85 -0.75 4.29 4.82 1d6gA1 GLU 38 HB2 0.06 0.03 0.08 -0.04 2.09 2.23 1d6gA1 GLU 38 HB3 0.08 0.06 0.06 -0.04 1.99 2.15 1d6gA1 GLU 38 HG2 0.08 0.05 0.03 -0.04 2.34 2.46 1d6gA1 GLU 38 HG3 0.05 0.03 0.03 -0.04 2.34 2.41 1d6gA1 TRP 39 H 0.26 0.01 0.12 -0.55 7.97 7.81 1d6gA1 TRP 39 HA 0.00 0.05 0.35 -0.75 4.62 4.27 1d6gA1 TRP 39 HB2 -0.00 0.06 0.12 -0.04 3.23 3.37 1d6gA1 TRP 39 HB3 -0.00 -0.02 0.01 -0.04 3.23 3.18 1d6gA1 TRP 39 HD1 0.00 -0.10 -0.71 -0.04 7.22 6.38 1d6gA1 TRP 39 HE1 0.00 0.09 -0.16 -0.04 10.20 10.09 1d6gA1 TRP 39 HE3 -0.00 -0.01 0.05 -0.04 7.59 7.60 1d6gA1 TRP 39 HZ2 0.00 -0.02 -0.10 -0.04 7.44 7.29 1d6gA1 TRP 39 HZ3 -0.00 0.09 0.02 -0.04 7.13 7.20 1d6gA1 TRP 39 HH2 -0.00 0.03 -0.05 -0.04 7.19 7.13 1d6gA1 GLN 40 H -0.29 0.16 0.13 -0.55 8.47 7.92 1d6gA1 GLN 40 HA -0.17 0.02 0.50 -0.75 4.36 3.95 1d6gA1 GLN 40 HB2 -0.29 0.02 0.15 -0.04 2.15 1.99 1d6gA1 GLN 40 HB3 -1.14 0.03 0.14 -0.04 2.02 1.01 1d6gA1 GLN 40 HG2 -0.29 -0.00 -0.08 -0.04 2.40 1.98 1d6gA1 GLN 40 HG3 -0.16 -0.01 0.06 -0.04 2.39 2.23 1d6gA1 GLN 40 HE21 -0.29 -0.07 -0.01 -0.04 6.97 6.55 1d6gA1 GLN 40 HE22 -0.09 0.04 -0.01 -0.04 7.69 7.59 1d6gA1 PRO 41 HA -0.21 0.00 0.47 -0.51 4.44 4.19 1d6gA1 PRO 41 HB2 -0.16 0.14 0.08 -0.04 2.28 2.30 1d6gA1 PRO 41 HB3 -0.14 0.03 0.05 -0.04 2.02 1.93 1d6gA1 PRO 41 HG2 -0.31 0.28 0.08 -0.04 2.03 2.03 1d6gA1 PRO 41 HG3 -0.36 -0.16 0.15 -0.04 2.03 1.62 1d6gA1 PRO 41 HD2 -1.35 0.20 0.05 -0.04 3.68 2.55 1d6gA1 PRO 41 HD3 -1.36 -0.04 0.14 -0.04 3.65 2.35 1d6gA1 ALA 42 H -0.12 0.42 -0.35 -0.55 8.40 7.80 1d6gA1 ALA 42 HA -0.03 0.05 0.43 -0.75 4.34 4.03 1d6gA1 ALA 42 HB3 0.00 0.03 -0.05 -0.04 1.41 1.35 1d6gA1 GLN 43 H -0.06 0.40 -0.07 -0.55 8.47 8.19 1d6gA1 GLN 43 HA -0.02 -0.09 0.49 -0.75 4.36 3.98 1d6gA1 GLN 43 HB2 -0.06 0.08 0.15 -0.04 2.15 2.28 1d6gA1 GLN 43 HB3 -0.03 -0.03 0.05 -0.04 2.02 1.97 1d6gA1 GLN 43 HG2 0.00 0.18 0.03 -0.04 2.40 2.56 1d6gA1 GLN 43 HG3 0.01 -0.05 -0.03 -0.04 2.39 2.28 1d6gA1 GLN 43 HE21 0.01 0.17 -0.09 -0.04 6.97 7.01 1d6gA1 GLN 43 HE22 0.01 -0.07 -0.02 -0.04 7.69 7.57 1d6gA1 VAL 44 H -0.09 0.47 -0.16 -0.55 8.24 7.92 1d6gA1 VAL 44 HA -0.05 0.05 0.55 -0.75 4.13 3.92 1d6gA1 VAL 44 HB -0.10 0.09 0.12 -0.04 2.12 2.18 1d6gA1 VAL 44 HG13 -0.06 -0.01 -0.05 -0.04 0.97 0.81 1d6gA1 VAL 44 HG23 -0.10 -0.00 -0.00 -0.04 0.95 0.80 1d6gA1 ILE 45 H -0.05 0.33 -0.17 -0.55 8.25 7.81 1d6gA1 ILE 45 HA -0.03 0.06 0.64 -0.75 4.18 4.10 1d6gA1 ILE 45 HB -0.02 -0.04 0.10 -0.04 1.89 1.89 1d6gA1 ILE 45 HG12 -0.04 0.15 0.12 -0.04 1.49 1.68 1d6gA1 ILE 45 HG13 -0.02 0.09 -0.26 -0.04 1.21 0.97 1d6gA1 ILE 45 HG23 -0.03 -0.00 0.01 -0.04 0.93 0.87 1d6gA1 ILE 45 HD13 -0.02 -0.04 -0.06 -0.04 0.88 0.72 1d6gA1 LEU 46 H -0.03 0.12 -0.73 -0.55 8.37 7.18 1d6gA1 LEU 46 HA -0.01 0.00 0.34 -0.75 4.35 3.92 1d6gA1 LEU 46 HB2 -0.01 0.14 0.18 -0.04 1.64 1.91 1d6gA1 LEU 46 HB3 -0.01 -0.09 0.09 -0.04 1.64 1.59 1d6gA1 LEU 46 HG -0.01 -0.00 0.03 -0.04 1.64 1.61 1d6gA1 LEU 46 HD13 -0.02 0.03 -0.15 -0.04 0.93 0.76 1d6gA1 LEU 46 HD23 -0.01 -0.03 -0.00 -0.04 0.89 0.81 1d6gA1 LEU 47 H -0.01 0.16 -0.01 -0.55 8.37 7.96 1d6gA1 LEU 47 HA -0.00 0.11 0.30 -0.75 4.35 4.00 1d6gA1 LEU 47 HB2 -0.01 0.17 -0.31 -0.04 1.64 1.45 1d6gA1 LEU 47 HB3 -0.01 0.04 -0.12 -0.04 1.64 1.51 1d6gA1 LEU 47 HG 0.01 -0.07 -0.01 -0.04 1.64 1.53 1d6gA1 LEU 47 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 1d6gA1 LEU 47 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81