============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 11 0.840 -3.950 -15.556 0.714 -99.200 -91.000 TRP 12 1.040 -1.375 -8.017 -2.662 -99.200 -91.000 TRP6 12 1.020 -2.138 -6.598 -4.386 -99.200 -91.000 PHE 19 1.000 -4.254 -13.514 -10.466 -99.200 -91.000 PHE 26 1.000 5.198 -2.941 -6.876 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9gA2 GLY 1 HA2 0.01 -0.09 0.20 -0.51 4.01 3.61 2d9gA2 GLY 1 HA3 0.01 -0.01 0.15 -0.51 4.01 3.65 2d9gA2 SER 2 H 0.01 0.03 0.08 -0.55 8.46 8.03 2d9gA2 SER 2 HA 0.01 0.14 0.63 -0.75 4.49 4.51 2d9gA2 SER 2 HB2 0.01 -0.02 0.03 -0.04 3.95 3.93 2d9gA2 SER 2 HB3 0.01 0.03 0.12 -0.04 3.93 4.05 2d9gA2 SER 3 H 0.01 0.13 0.16 -0.55 8.46 8.21 2d9gA2 SER 3 HA 0.01 0.14 0.86 -0.75 4.49 4.75 2d9gA2 SER 3 HB2 0.01 0.04 0.01 -0.04 3.95 3.98 2d9gA2 SER 3 HB3 0.01 0.02 0.01 -0.04 3.93 3.93 2d9gA2 GLY 4 H 0.01 0.08 0.14 -0.55 8.43 8.11 2d9gA2 GLY 4 HA2 0.01 0.14 0.64 -0.51 4.01 4.29 2d9gA2 GLY 4 HA3 0.01 -0.03 0.35 -0.51 4.01 3.83 2d9gA2 SER 5 H 0.01 -0.00 0.11 -0.55 8.46 8.03 2d9gA2 SER 5 HA 0.01 0.13 0.52 -0.75 4.49 4.39 2d9gA2 SER 5 HB2 0.00 -0.05 0.09 -0.04 3.95 3.95 2d9gA2 SER 5 HB3 0.00 0.09 0.01 -0.04 3.93 4.00 2d9gA2 SER 6 H 0.01 0.15 0.16 -0.55 8.46 8.23 2d9gA2 SER 6 HA 0.02 0.16 0.88 -0.75 4.49 4.79 2d9gA2 SER 6 HB2 0.04 0.06 0.02 -0.04 3.95 4.03 2d9gA2 SER 6 HB3 0.03 0.05 -0.05 -0.04 3.93 3.91 2d9gA2 GLY 7 H 0.00 0.10 0.06 -0.55 8.43 8.04 2d9gA2 GLY 7 HA2 -0.01 0.15 0.58 -0.51 4.01 4.21 2d9gA2 GLY 7 HA3 -0.03 0.01 0.24 -0.51 4.01 3.72 2d9gA2 ASP 8 H -0.03 0.11 0.12 -0.55 8.40 8.05 2d9gA2 ASP 8 HA -0.02 0.11 0.43 -0.75 4.63 4.40 2d9gA2 ASP 8 HB2 -0.04 -0.05 0.19 -0.04 2.71 2.77 2d9gA2 ASP 8 HB3 -0.03 0.04 0.02 -0.04 2.70 2.68 2d9gA2 GLU 9 H -0.10 0.12 -0.03 -0.55 8.60 8.04 2d9gA2 GLU 9 HA -0.44 0.13 0.64 -0.75 4.29 3.87 2d9gA2 GLU 9 HB2 -0.10 0.12 -0.11 -0.04 2.09 1.97 2d9gA2 GLU 9 HB3 -0.09 -0.03 0.04 -0.04 1.99 1.86 2d9gA2 GLU 9 HG2 -0.11 -0.02 -0.18 -0.04 2.34 1.99 2d9gA2 GLU 9 HG3 -0.27 -0.05 0.06 -0.04 2.34 2.04 2d9gA2 GLY 10 H -1.06 0.19 0.04 -0.55 8.43 7.06 2d9gA2 GLY 10 HA2 -0.13 0.17 0.57 -0.51 4.01 4.11 2d9gA2 GLY 10 HA3 -0.16 0.01 0.35 -0.51 4.01 3.70 2d9gA2 TYR 11 H -0.34 0.24 0.13 -0.55 8.29 7.78 2d9gA2 TYR 11 HA 0.12 0.09 0.55 -0.75 4.56 4.57 2d9gA2 TYR 11 HB2 -0.15 0.09 -0.03 -0.04 3.06 2.93 2d9gA2 TYR 11 HB3 -0.06 0.05 -0.02 -0.04 2.98 2.91 2d9gA2 TYR 11 HD2 -0.04 0.05 -0.18 -0.04 7.15 6.94 2d9gA2 TYR 11 HE2 -0.03 0.05 -0.04 -0.04 6.85 6.80 2d9gA2 TRP 12 H 0.05 0.42 0.08 -0.55 7.97 7.98 2d9gA2 TRP 12 HA 0.08 0.14 0.98 -0.75 4.62 5.06 2d9gA2 TRP 12 HB2 0.03 0.03 -0.02 -0.04 3.23 3.23 2d9gA2 TRP 12 HB3 0.03 0.01 -0.06 -0.04 3.23 3.17 2d9gA2 TRP 12 HD1 0.04 -0.16 -0.19 -0.04 7.22 6.87 2d9gA2 TRP 12 HE1 0.00 0.48 -0.09 -0.04 10.20 10.55 2d9gA2 TRP 12 HE3 0.01 0.11 -0.24 -0.04 7.59 7.43 2d9gA2 TRP 12 HZ2 -0.07 0.09 -0.90 -0.04 7.44 6.52 2d9gA2 TRP 12 HZ3 0.00 -0.10 -0.05 -0.04 7.13 6.95 2d9gA2 TRP 12 HH2 -0.04 -0.20 -0.02 -0.04 7.19 6.89 2d9gA2 ASP 13 H 0.15 0.14 0.13 -0.55 8.40 8.28 2d9gA2 ASP 13 HA -0.21 0.05 0.49 -0.75 4.63 4.21 2d9gA2 ASP 13 HB2 -0.02 0.13 -0.03 -0.04 2.71 2.75 2d9gA2 ASP 13 HB3 -0.05 0.01 0.05 -0.04 2.70 2.67 2d9gA2 CYS 14 H -0.20 0.20 0.05 -0.55 8.50 8.00 2d9gA2 CYS 14 HA 0.09 0.18 0.62 -0.75 4.58 4.71 2d9gA2 CYS 14 HB2 -0.29 0.24 0.17 -0.04 2.97 3.06 2d9gA2 CYS 14 HB3 -0.07 -0.24 0.12 -0.04 2.97 2.74 2d9gA2 SER 15 H 0.10 0.02 0.22 -0.55 8.46 8.25 2d9gA2 SER 15 HA 0.04 0.30 0.90 -0.75 4.49 4.98 2d9gA2 SER 15 HB2 0.07 -0.02 0.08 -0.04 3.95 4.04 2d9gA2 SER 15 HB3 0.05 0.07 0.05 -0.04 3.93 4.05 2d9gA2 VAL 16 H 0.06 -0.07 0.18 -0.55 8.24 7.86 2d9gA2 VAL 16 HA 0.03 0.21 0.50 -0.75 4.13 4.11 2d9gA2 VAL 16 HB 0.04 -0.23 0.20 -0.04 2.12 2.09 2d9gA2 VAL 16 HG13 0.02 0.04 -0.09 -0.04 0.97 0.90 2d9gA2 VAL 16 HG23 0.05 0.02 0.06 -0.04 0.95 1.04 2d9gA2 CYS 17 H 0.03 -0.07 0.06 -0.55 8.50 7.98 2d9gA2 CYS 17 HA 0.01 0.34 0.75 -0.75 4.58 4.93 2d9gA2 CYS 17 HB2 -0.02 0.13 0.08 -0.04 2.97 3.12 2d9gA2 CYS 17 HB3 -0.01 0.05 0.00 -0.04 2.97 2.97 2d9gA2 THR 18 H 0.02 -0.13 -0.53 -0.55 8.28 7.08 2d9gA2 THR 18 HA -0.02 0.25 0.06 -0.75 4.39 3.92 2d9gA2 THR 18 HB -0.02 -0.00 0.11 -0.04 4.32 4.37 2d9gA2 THR 18 HG23 0.00 0.03 -0.30 -0.04 1.22 0.92 2d9gA2 PHE 19 H 0.05 -0.19 -0.37 -0.55 8.34 7.28 2d9gA2 PHE 19 HA -0.13 0.23 0.65 -0.75 4.62 4.62 2d9gA2 PHE 19 HB2 -0.10 0.11 -0.01 -0.04 3.15 3.10 2d9gA2 PHE 19 HB3 -0.16 -0.24 0.05 -0.04 3.06 2.67 2d9gA2 PHE 19 HD2 -0.13 -0.16 0.00 -0.04 7.28 6.95 2d9gA2 PHE 19 HE2 -0.09 -0.01 0.02 -0.04 7.38 7.26 2d9gA2 PHE 19 HZ -0.07 0.02 0.03 -0.04 7.32 7.25 2d9gA2 ARG 20 H -0.88 0.18 0.16 -0.55 8.46 7.37 2d9gA2 ARG 20 HA -0.57 0.10 0.58 -0.75 4.34 3.70 2d9gA2 ARG 20 HB2 -0.45 0.04 0.08 -0.04 1.90 1.52 2d9gA2 ARG 20 HB3 -0.63 -0.01 0.15 -0.04 1.80 1.27 2d9gA2 ARG 20 HG2 -0.53 0.03 -0.10 -0.04 1.67 1.03 2d9gA2 ARG 20 HG3 -0.57 0.01 -0.06 -0.04 1.67 1.00 2d9gA2 ARG 20 HD2 -0.46 -0.04 -0.48 -0.04 3.22 2.20 2d9gA2 ARG 20 HD3 -0.29 0.01 -0.30 -0.04 3.22 2.60 2d9gA2 ASN 21 H -0.73 0.36 0.24 -0.55 8.53 7.85 2d9gA2 ASN 21 HA -0.35 0.14 0.95 -0.75 4.76 4.74 2d9gA2 ASN 21 HB2 -1.08 0.17 -0.02 -0.04 2.88 1.91 2d9gA2 ASN 21 HB3 -0.17 0.02 0.07 -0.04 2.79 2.67 2d9gA2 ASN 21 HD21 -1.52 0.25 0.11 -0.04 7.03 5.83 2d9gA2 ASN 21 HD22 -0.57 -0.15 0.03 -0.04 7.74 7.01 2d9gA2 SER 22 H -0.03 0.09 0.15 -0.55 8.46 8.12 2d9gA2 SER 22 HA 0.09 0.15 0.55 -0.75 4.49 4.52 2d9gA2 SER 22 HB2 0.04 0.05 0.14 -0.04 3.95 4.14 2d9gA2 SER 22 HB3 0.10 -0.08 0.05 -0.04 3.93 3.96 2d9gA2 ALA 23 H 0.16 0.33 0.25 -0.55 8.40 8.58 2d9gA2 ALA 23 HA 0.41 0.08 0.28 -0.75 4.34 4.36 2d9gA2 ALA 23 HB3 0.10 -0.01 -0.07 -0.04 1.41 1.38 2d9gA2 GLU 24 H 0.12 0.03 -0.09 -0.55 8.60 8.11 2d9gA2 GLU 24 HA 0.09 0.05 0.27 -0.75 4.29 3.95 2d9gA2 GLU 24 HB2 0.07 -0.01 0.09 -0.04 2.09 2.20 2d9gA2 GLU 24 HB3 0.10 -0.06 0.00 -0.04 1.99 1.99 2d9gA2 GLU 24 HG2 0.09 -0.00 -0.17 -0.04 2.34 2.22 2d9gA2 GLU 24 HG3 0.07 0.02 0.02 -0.04 2.34 2.42 2d9gA2 ALA 25 H 0.19 -0.04 -0.55 -0.55 8.40 7.45 2d9gA2 ALA 25 HA 0.18 -0.05 0.42 -0.75 4.34 4.14 2d9gA2 ALA 25 HB3 0.19 0.03 0.01 -0.04 1.41 1.61 2d9gA2 PHE 26 H 0.39 0.10 0.26 -0.55 8.34 8.53 2d9gA2 PHE 26 HA -0.20 0.13 0.41 -0.75 4.62 4.20 2d9gA2 PHE 26 HB2 -0.11 -0.02 0.07 -0.04 3.15 3.04 2d9gA2 PHE 26 HB3 -0.04 0.07 0.16 -0.04 3.06 3.20 2d9gA2 PHE 26 HD2 -0.02 0.01 -0.01 -0.04 7.28 7.23 2d9gA2 PHE 26 HE2 0.02 -0.00 -0.02 -0.04 7.38 7.34 2d9gA2 PHE 26 HZ 0.02 0.01 -0.02 -0.04 7.32 7.30 2d9gA2 LYS 27 H -1.15 0.04 -0.09 -0.55 8.42 6.67 2d9gA2 LYS 27 HA -0.16 0.17 0.87 -0.75 4.32 4.44 2d9gA2 LYS 27 HB2 -0.20 -0.00 -0.22 -0.04 1.87 1.41 2d9gA2 LYS 27 HB3 -0.69 -0.04 -0.11 -0.04 1.79 0.90 2d9gA2 LYS 27 HG2 -0.64 0.01 -0.06 -0.04 1.46 0.73 2d9gA2 LYS 27 HG3 -1.56 -0.12 0.04 -0.04 1.46 -0.22 2d9gA2 LYS 27 HD2 -0.17 -0.03 -0.31 -0.04 1.69 1.14 2d9gA2 LYS 27 HD3 -0.12 -0.01 -0.21 -0.04 1.68 1.30 2d9gA2 LYS 27 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 2d9gA2 LYS 27 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.84 2d9gA2 CYS 28 H 0.37 0.40 0.10 -0.55 8.50 8.82 2d9gA2 CYS 28 HA 0.08 0.14 0.33 -0.75 4.58 4.38 2d9gA2 CYS 28 HB2 0.24 0.20 0.19 -0.04 2.97 3.55 2d9gA2 CYS 28 HB3 0.10 -0.34 0.11 -0.04 2.97 2.80 2d9gA2 MET 29 H 0.11 0.02 0.16 -0.55 8.47 8.21 2d9gA2 MET 29 HA 0.03 0.31 0.86 -0.75 4.52 4.96 2d9gA2 MET 29 HB2 0.25 -0.04 0.09 -0.04 2.15 2.41 2d9gA2 MET 29 HB3 0.07 0.06 0.03 -0.04 2.03 2.16 2d9gA2 MET 29 HG2 0.08 0.03 -0.13 -0.04 2.63 2.57 2d9gA2 MET 29 HG3 0.09 -0.02 0.03 -0.04 2.56 2.62 2d9gA2 MET 29 HE3 0.05 -0.00 0.01 -0.04 2.10 2.11 2d9gA2 MET 30 H 0.08 -0.12 0.11 -0.55 8.47 8.00 2d9gA2 MET 30 HA -0.29 0.23 0.54 -0.75 4.52 4.24 2d9gA2 MET 30 HB2 -1.08 0.11 0.08 -0.04 2.15 1.22 2d9gA2 MET 30 HB3 -0.16 -0.18 0.17 -0.04 2.03 1.82 2d9gA2 MET 30 HG2 -0.18 0.04 -0.02 -0.04 2.63 2.42 2d9gA2 MET 30 HG3 -0.11 -0.04 -0.24 -0.04 2.56 2.13 2d9gA2 MET 30 HE3 -0.13 0.01 -0.03 -0.04 2.10 1.92 2d9gA2 CYS 31 H -0.02 -0.09 0.05 -0.55 8.50 7.89 2d9gA2 CYS 31 HA -0.03 0.29 0.61 -0.75 4.58 4.69 2d9gA2 CYS 31 HB2 0.01 0.13 0.03 -0.04 2.97 3.09 2d9gA2 CYS 31 HB3 -0.01 -0.02 0.04 -0.04 2.97 2.94 2d9gA2 ASP 32 H 0.02 -0.22 -0.47 -0.55 8.40 7.19 2d9gA2 ASP 32 HA 0.02 0.34 0.01 -0.75 4.63 4.25 2d9gA2 ASP 32 HB2 0.00 0.21 -0.40 -0.04 2.71 2.49 2d9gA2 ASP 32 HB3 0.01 -0.04 0.15 -0.04 2.70 2.79 2d9gA2 VAL 33 H 0.09 -0.15 -0.10 -0.55 8.24 7.53 2d9gA2 VAL 33 HA 0.05 0.25 0.81 -0.75 4.13 4.49 2d9gA2 VAL 33 HB 0.06 -0.02 -0.06 -0.04 2.12 2.06 2d9gA2 VAL 33 HG13 0.14 -0.04 0.01 -0.04 0.97 1.05 2d9gA2 VAL 33 HG23 0.06 -0.00 0.07 -0.04 0.95 1.03 2d9gA2 ARG 34 H 0.06 0.13 0.16 -0.55 8.46 8.26 2d9gA2 ARG 34 HA 0.03 0.04 0.44 -0.75 4.34 4.10 2d9gA2 ARG 34 HB2 0.05 0.08 0.11 -0.04 1.90 2.10 2d9gA2 ARG 34 HB3 0.06 0.00 0.15 -0.04 1.80 1.97 2d9gA2 ARG 34 HG2 0.03 0.03 -0.16 -0.04 1.67 1.54 2d9gA2 ARG 34 HG3 0.03 0.01 0.00 -0.04 1.67 1.67 2d9gA2 ARG 34 HD2 0.04 0.04 0.11 -0.04 3.22 3.36 2d9gA2 ARG 34 HD3 0.05 -0.12 0.13 -0.04 3.22 3.23 2d9gA2 LYS 35 H -0.10 0.17 0.25 -0.55 8.42 8.19 2d9gA2 LYS 35 HA -0.01 0.12 0.93 -0.75 4.32 4.60 2d9gA2 LYS 35 HB2 -0.53 -0.09 0.14 -0.04 1.87 1.34 2d9gA2 LYS 35 HB3 -0.92 0.01 0.11 -0.04 1.79 0.95 2d9gA2 LYS 35 HG2 -0.58 0.21 0.14 -0.04 1.46 1.19 2d9gA2 LYS 35 HG3 -0.43 -0.06 -0.36 -0.04 1.46 0.57 2d9gA2 LYS 35 HD2 -1.74 -0.13 -0.01 -0.04 1.69 -0.24 2d9gA2 LYS 35 HD3 -2.34 0.25 0.04 -0.04 1.68 -0.41 2d9gA2 LYS 35 HE2 -0.43 -0.10 -0.05 -0.04 2.99 2.37 2d9gA2 LYS 35 HE3 -0.74 -0.02 -0.03 -0.04 2.99 2.17 2d9gA2 GLY 36 H -0.08 0.06 0.11 -0.55 8.43 7.99 2d9gA2 GLY 36 HA2 -0.05 -0.01 0.38 -0.51 4.01 3.83 2d9gA2 GLY 36 HA3 -0.09 0.14 0.37 -0.51 4.01 3.91 2d9gA2 THR 37 H -0.02 0.16 0.09 -0.55 8.28 7.96 2d9gA2 THR 37 HA -0.00 0.11 0.76 -0.75 4.39 4.50 2d9gA2 THR 37 HB 0.00 0.04 -0.00 -0.04 4.32 4.32 2d9gA2 THR 37 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.15 2d9gA2 SER 38 H -0.00 0.17 0.15 -0.55 8.46 8.22 2d9gA2 SER 38 HA -0.00 -0.01 0.35 -0.75 4.49 4.06 2d9gA2 SER 38 HB2 -0.00 -0.10 -0.15 -0.04 3.95 3.66 2d9gA2 SER 38 HB3 -0.01 0.17 0.16 -0.04 3.93 4.21 2d9gA2 THR 39 H -0.02 0.12 -0.28 -0.55 8.28 7.55 2d9gA2 THR 39 HA -0.03 0.04 0.19 -0.75 4.39 3.83 2d9gA2 THR 39 HB -0.04 0.14 0.05 -0.04 4.32 4.43 2d9gA2 THR 39 HG23 -0.00 -0.06 -0.02 -0.04 1.22 1.10 2d9gA2 ARG 40 H -0.01 -0.09 -0.50 -0.55 8.46 7.30 2d9gA2 ARG 40 HA -0.03 0.11 0.65 -0.75 4.34 4.31 2d9gA2 ARG 40 HB2 -0.01 -0.07 -0.01 -0.04 1.90 1.77 2d9gA2 ARG 40 HB3 -0.02 0.05 -0.11 -0.04 1.80 1.68 2d9gA2 ARG 40 HG2 -0.03 0.05 -0.04 -0.04 1.67 1.61 2d9gA2 ARG 40 HG3 -0.02 -0.06 -0.06 -0.04 1.67 1.49 2d9gA2 ARG 40 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 2d9gA2 ARG 40 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2d9gA2 LYS 41 H -0.02 0.11 0.13 -0.55 8.42 8.09 2d9gA2 LYS 41 HA -0.01 0.23 0.92 -0.75 4.32 4.71 2d9gA2 LYS 41 HB2 -0.02 -0.07 0.18 -0.04 1.87 1.93 2d9gA2 LYS 41 HB3 -0.01 0.07 0.04 -0.04 1.79 1.85 2d9gA2 LYS 41 HG2 -0.01 0.01 0.01 -0.04 1.46 1.43 2d9gA2 LYS 41 HG3 -0.02 0.08 -0.15 -0.04 1.46 1.33 2d9gA2 LYS 41 HD2 -0.02 -0.04 0.03 -0.04 1.69 1.63 2d9gA2 LYS 41 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 2d9gA2 LYS 41 HE2 -0.02 -0.05 0.00 -0.04 2.99 2.88 2d9gA2 LYS 41 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.93 2d9gA2 PRO 42 HA -0.01 0.06 0.39 -0.51 4.44 4.37 2d9gA2 PRO 42 HB2 -0.00 0.00 -0.00 -0.04 2.28 2.23 2d9gA2 PRO 42 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 2d9gA2 PRO 42 HG2 -0.01 0.01 0.00 -0.04 2.03 2.00 2d9gA2 PRO 42 HG3 -0.00 0.02 0.05 -0.04 2.03 2.05 2d9gA2 PRO 42 HD2 -0.01 0.09 0.26 -0.04 3.68 3.98 2d9gA2 PRO 42 HD3 -0.01 0.26 0.15 -0.04 3.65 4.01 2d9gA2 ARG 43 H -0.01 0.21 0.16 -0.55 8.46 8.28 2d9gA2 ARG 43 HA -0.01 0.12 0.48 -0.75 4.34 4.19 2d9gA2 ARG 43 HB2 -0.01 -0.03 0.11 -0.04 1.90 1.93 2d9gA2 ARG 43 HB3 -0.01 0.23 -0.17 -0.04 1.80 1.81 2d9gA2 ARG 43 HG2 -0.01 -0.08 -0.08 -0.04 1.67 1.47 2d9gA2 ARG 43 HG3 -0.01 0.03 -0.01 -0.04 1.67 1.64 2d9gA2 ARG 43 HD2 -0.01 -0.19 -0.10 -0.04 3.22 2.88 2d9gA2 ARG 43 HD3 -0.01 0.04 -0.00 -0.04 3.22 3.20 2d9gA2 PRO 44 HA -0.00 0.08 0.39 -0.51 4.44 4.39 2d9gA2 PRO 44 HB2 -0.00 0.03 0.11 -0.04 2.28 2.37 2d9gA2 PRO 44 HB3 -0.00 0.02 0.12 -0.04 2.02 2.11 2d9gA2 PRO 44 HG2 -0.00 0.05 -0.01 -0.04 2.03 2.02 2d9gA2 PRO 44 HG3 -0.00 0.04 0.06 -0.04 2.03 2.08 2d9gA2 PRO 44 HD2 -0.01 0.14 0.20 -0.04 3.68 3.98 2d9gA2 PRO 44 HD3 -0.00 0.14 0.14 -0.04 3.65 3.88 2d9gA2 VAL 45 H -0.01 0.03 -1.00 -0.55 8.24 6.72 2d9gA2 VAL 45 HA -0.00 0.15 0.94 -0.75 4.13 4.45 2d9gA2 VAL 45 HB -0.01 -0.01 0.06 -0.04 2.12 2.12 2d9gA2 VAL 45 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 2d9gA2 VAL 45 HG23 -0.00 0.02 -0.14 -0.04 0.95 0.78 2d9gA2 SER 46 H -0.00 0.14 0.06 -0.55 8.46 8.11 2d9gA2 SER 46 HA -0.00 0.13 0.56 -0.75 4.49 4.42 2d9gA2 SER 46 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.96 2d9gA2 SER 46 HB3 -0.00 -0.01 -0.06 -0.04 3.93 3.81 2d9gA2 GLN 47 H -0.00 0.17 0.08 -0.55 8.47 8.17 2d9gA2 GLN 47 HA -0.00 0.13 0.90 -0.75 4.36 4.63 2d9gA2 GLN 47 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.13 2d9gA2 GLN 47 HB3 -0.01 0.13 -0.10 -0.04 2.02 2.01 2d9gA2 GLN 47 HG2 -0.01 -0.01 -0.08 -0.04 2.40 2.26 2d9gA2 GLN 47 HG3 -0.01 0.04 -0.50 -0.04 2.39 1.88 2d9gA2 GLN 47 HE21 -0.01 0.10 -0.10 -0.04 6.97 6.93 2d9gA2 GLN 47 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.58 2d9gA2 SER 48 H -0.00 0.14 0.04 -0.55 8.46 8.09 2d9gA2 SER 48 HA -0.00 -0.04 0.41 -0.75 4.49 4.10 2d9gA2 SER 48 HB2 -0.00 0.00 0.17 -0.04 3.95 4.07 2d9gA2 SER 48 HB3 -0.00 0.01 0.01 -0.04 3.93 3.91 2d9gA2 GLY 49 H -0.00 0.04 0.20 -0.55 8.43 8.12 2d9gA2 GLY 49 HA2 -0.00 -0.02 0.44 -0.51 4.01 3.91 2d9gA2 GLY 49 HA3 -0.00 0.12 0.48 -0.51 4.01 4.10 2d9gA2 PRO 50 HA -0.01 0.10 0.42 -0.51 4.44 4.44 2d9gA2 PRO 50 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.25 2d9gA2 PRO 50 HB3 -0.00 0.01 0.11 -0.04 2.02 2.09 2d9gA2 PRO 50 HG2 -0.00 0.02 0.11 -0.04 2.03 2.12 2d9gA2 PRO 50 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 2d9gA2 PRO 50 HD2 -0.00 0.11 0.25 -0.04 3.68 4.00 2d9gA2 PRO 50 HD3 -0.00 0.09 0.20 -0.04 3.65 3.90 2d9gA2 SER 51 H -0.00 0.11 -0.07 -0.55 8.46 7.94 2d9gA2 SER 51 HA -0.01 0.20 0.93 -0.75 4.49 4.86 2d9gA2 SER 51 HB2 -0.00 -0.06 0.06 -0.04 3.95 3.91 2d9gA2 SER 51 HB3 -0.00 0.05 -0.05 -0.04 3.93 3.89 2d9gA2 SER 52 H -0.01 0.23 0.15 -0.55 8.46 8.28 2d9gA2 SER 52 HA -0.00 0.16 0.77 -0.75 4.49 4.66 2d9gA2 SER 52 HB2 -0.00 0.15 -0.25 -0.04 3.95 3.81 2d9gA2 SER 52 HB3 -0.01 -0.01 -0.07 -0.04 3.93 3.81 2d9gA2 GLY 53 H -0.00 0.11 0.04 -0.55 8.43 8.03 2d9gA2 GLY 53 HA2 -0.00 0.05 0.16 -0.51 4.01 3.71 2d9gA2 GLY 53 HA3 -0.00 0.26 0.75 -0.51 4.01 4.51