============================================================================= 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 -4.346 -14.951 0.933 -99.200 -91.000 TRP 12 1.040 -1.454 -7.995 -2.487 -99.200 -91.000 TRP6 12 1.020 -2.224 -6.703 -4.305 -99.200 -91.000 PHE 19 1.000 -4.152 -13.249 -10.468 -99.200 -91.000 PHE 26 1.000 6.672 -4.920 -7.433 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9gA11 GLY 1 HA2 0.00 -0.07 0.18 -0.51 4.01 3.61 2d9gA11 GLY 1 HA3 0.00 -0.01 0.12 -0.51 4.01 3.61 2d9gA11 SER 2 H 0.00 0.11 0.03 -0.55 8.46 8.06 2d9gA11 SER 2 HA 0.00 0.02 0.54 -0.75 4.49 4.30 2d9gA11 SER 2 HB2 0.00 -0.02 0.15 -0.04 3.95 4.04 2d9gA11 SER 2 HB3 0.00 0.10 -0.03 -0.04 3.93 3.96 2d9gA11 SER 3 H 0.00 0.20 0.25 -0.55 8.46 8.36 2d9gA11 SER 3 HA 0.00 0.11 0.47 -0.75 4.49 4.32 2d9gA11 SER 3 HB2 0.00 0.10 0.12 -0.04 3.95 4.13 2d9gA11 SER 3 HB3 0.00 -0.05 0.08 -0.04 3.93 3.92 2d9gA11 GLY 4 H 0.00 0.01 0.04 -0.55 8.43 7.94 2d9gA11 GLY 4 HA2 0.00 -0.02 0.43 -0.51 4.01 3.91 2d9gA11 GLY 4 HA3 0.00 0.00 0.33 -0.51 4.01 3.84 2d9gA11 SER 5 H 0.00 0.05 0.25 -0.55 8.46 8.21 2d9gA11 SER 5 HA 0.01 0.09 0.37 -0.75 4.49 4.20 2d9gA11 SER 5 HB2 0.00 0.04 0.17 -0.04 3.95 4.13 2d9gA11 SER 5 HB3 0.00 -0.04 0.03 -0.04 3.93 3.89 2d9gA11 SER 6 H 0.01 0.22 0.22 -0.55 8.46 8.36 2d9gA11 SER 6 HA 0.01 0.14 0.62 -0.75 4.49 4.51 2d9gA11 SER 6 HB2 0.01 0.03 -0.02 -0.04 3.95 3.92 2d9gA11 SER 6 HB3 0.01 -0.21 0.14 -0.04 3.93 3.84 2d9gA11 GLY 7 H 0.02 0.01 0.14 -0.55 8.43 8.05 2d9gA11 GLY 7 HA2 0.02 0.03 0.31 -0.51 4.01 3.86 2d9gA11 GLY 7 HA3 0.02 0.21 0.74 -0.51 4.01 4.46 2d9gA11 ASP 8 H 0.03 -0.06 0.23 -0.55 8.40 8.05 2d9gA11 ASP 8 HA 0.02 0.27 0.90 -0.75 4.63 5.07 2d9gA11 ASP 8 HB2 0.02 0.03 0.00 -0.04 2.71 2.72 2d9gA11 ASP 8 HB3 0.01 0.04 0.03 -0.04 2.70 2.74 2d9gA11 GLU 9 H 0.07 -0.12 0.15 -0.55 8.60 8.14 2d9gA11 GLU 9 HA 0.24 0.03 0.38 -0.75 4.29 4.18 2d9gA11 GLU 9 HB2 0.02 0.00 0.12 -0.04 2.09 2.19 2d9gA11 GLU 9 HB3 0.05 -0.01 0.15 -0.04 1.99 2.14 2d9gA11 GLU 9 HG2 0.04 -0.09 0.02 -0.04 2.34 2.26 2d9gA11 GLU 9 HG3 0.04 0.08 -0.32 -0.04 2.34 2.10 2d9gA11 GLY 10 H 0.09 0.00 0.22 -0.55 8.43 8.19 2d9gA11 GLY 10 HA2 0.08 0.02 0.30 -0.51 4.01 3.89 2d9gA11 GLY 10 HA3 0.11 0.26 0.91 -0.51 4.01 4.78 2d9gA11 TYR 11 H -0.09 0.12 0.27 -0.55 8.29 8.05 2d9gA11 TYR 11 HA 0.11 -0.08 0.71 -0.75 4.56 4.56 2d9gA11 TYR 11 HB2 -0.12 0.36 0.18 -0.04 3.06 3.44 2d9gA11 TYR 11 HB3 -0.04 0.08 -0.11 -0.04 2.98 2.87 2d9gA11 TYR 11 HD2 -0.06 -0.01 -0.19 -0.04 7.15 6.85 2d9gA11 TYR 11 HE2 -0.03 -0.01 -0.06 -0.04 6.85 6.70 2d9gA11 TRP 12 H -0.07 0.38 -0.04 -0.55 7.97 7.69 2d9gA11 TRP 12 HA -0.12 0.15 0.93 -0.75 4.62 4.82 2d9gA11 TRP 12 HB2 -0.02 0.03 -0.10 -0.04 3.23 3.10 2d9gA11 TRP 12 HB3 -0.04 0.04 -0.17 -0.04 3.23 3.02 2d9gA11 TRP 12 HD1 0.01 -0.13 -0.41 -0.04 7.22 6.65 2d9gA11 TRP 12 HE1 -0.00 0.52 -0.30 -0.04 10.20 10.37 2d9gA11 TRP 12 HE3 0.01 0.06 -0.37 -0.04 7.59 7.25 2d9gA11 TRP 12 HZ2 -0.01 0.26 -0.72 -0.04 7.44 6.93 2d9gA11 TRP 12 HZ3 0.04 -0.11 -0.07 -0.04 7.13 6.95 2d9gA11 TRP 12 HH2 0.04 -0.12 -0.08 -0.04 7.19 6.99 2d9gA11 ASP 13 H 0.07 0.19 0.09 -0.55 8.40 8.20 2d9gA11 ASP 13 HA -0.16 -0.05 0.59 -0.75 4.63 4.26 2d9gA11 ASP 13 HB2 -0.02 0.06 -0.04 -0.04 2.71 2.67 2d9gA11 ASP 13 HB3 0.03 -0.02 0.08 -0.04 2.70 2.75 2d9gA11 CYS 14 H -0.21 0.39 0.10 -0.55 8.50 8.23 2d9gA11 CYS 14 HA 0.26 0.09 0.34 -0.75 4.58 4.52 2d9gA11 CYS 14 HB2 -0.12 0.17 0.20 -0.04 2.97 3.18 2d9gA11 CYS 14 HB3 0.03 -0.28 0.05 -0.04 2.97 2.73 2d9gA11 SER 15 H 0.15 0.01 0.21 -0.55 8.46 8.29 2d9gA11 SER 15 HA 0.06 0.31 0.90 -0.75 4.49 5.01 2d9gA11 SER 15 HB2 0.08 0.08 0.01 -0.04 3.95 4.09 2d9gA11 SER 15 HB3 0.09 -0.04 0.10 -0.04 3.93 4.04 2d9gA11 VAL 16 H 0.10 -0.07 0.17 -0.55 8.24 7.88 2d9gA11 VAL 16 HA 0.05 0.21 0.49 -0.75 4.13 4.12 2d9gA11 VAL 16 HB 0.07 -0.21 0.19 -0.04 2.12 2.13 2d9gA11 VAL 16 HG13 0.04 0.04 -0.11 -0.04 0.97 0.90 2d9gA11 VAL 16 HG23 0.07 0.02 0.06 -0.04 0.95 1.05 2d9gA11 CYS 17 H 0.07 -0.05 0.02 -0.55 8.50 7.99 2d9gA11 CYS 17 HA 0.04 0.33 0.72 -0.75 4.58 4.91 2d9gA11 CYS 17 HB2 0.02 0.12 0.10 -0.04 2.97 3.17 2d9gA11 CYS 17 HB3 0.02 0.05 0.01 -0.04 2.97 3.01 2d9gA11 THR 18 H 0.06 -0.07 -0.79 -0.55 8.28 6.94 2d9gA11 THR 18 HA 0.03 0.37 -0.02 -0.75 4.39 4.01 2d9gA11 THR 18 HB 0.03 0.07 -0.21 -0.04 4.32 4.17 2d9gA11 THR 18 HG23 0.04 -0.00 -0.20 -0.04 1.22 1.01 2d9gA11 PHE 19 H 0.12 -0.19 -0.54 -0.55 8.34 7.18 2d9gA11 PHE 19 HA -0.08 0.22 0.73 -0.75 4.62 4.75 2d9gA11 PHE 19 HB2 -0.06 0.14 -0.01 -0.04 3.15 3.17 2d9gA11 PHE 19 HB3 -0.11 -0.25 0.08 -0.04 3.06 2.74 2d9gA11 PHE 19 HD2 -0.12 -0.11 -0.05 -0.04 7.28 6.96 2d9gA11 PHE 19 HE2 -0.10 -0.01 0.01 -0.04 7.38 7.25 2d9gA11 PHE 19 HZ -0.08 0.02 0.00 -0.04 7.32 7.22 2d9gA11 ARG 20 H -0.64 0.21 0.16 -0.55 8.46 7.63 2d9gA11 ARG 20 HA -0.34 -0.04 0.42 -0.75 4.34 3.63 2d9gA11 ARG 20 HB2 -0.31 0.04 0.12 -0.04 1.90 1.70 2d9gA11 ARG 20 HB3 -0.59 -0.01 0.15 -0.04 1.80 1.31 2d9gA11 ARG 20 HG2 -0.31 0.13 -0.28 -0.04 1.67 1.17 2d9gA11 ARG 20 HG3 -0.19 -0.02 -0.05 -0.04 1.67 1.37 2d9gA11 ARG 20 HD2 -0.34 -0.02 -0.05 -0.04 3.22 2.77 2d9gA11 ARG 20 HD3 -0.39 0.02 -0.10 -0.04 3.22 2.72 2d9gA11 ASN 21 H -0.59 0.31 0.30 -0.55 8.53 8.00 2d9gA11 ASN 21 HA -0.43 0.13 0.91 -0.75 4.76 4.61 2d9gA11 ASN 21 HB2 -3.14 0.11 0.04 -0.04 2.88 -0.15 2d9gA11 ASN 21 HB3 -0.99 0.04 0.09 -0.04 2.79 1.88 2d9gA11 ASN 21 HD21 -0.14 0.04 -0.27 -0.04 7.03 6.62 2d9gA11 ASN 21 HD22 -0.12 -0.14 0.05 -0.04 7.74 7.48 2d9gA11 SER 22 H -0.18 0.19 0.18 -0.55 8.46 8.10 2d9gA11 SER 22 HA 0.02 0.19 1.02 -0.75 4.49 4.96 2d9gA11 SER 22 HB2 0.04 0.02 0.10 -0.04 3.95 4.06 2d9gA11 SER 22 HB3 -0.04 0.07 0.03 -0.04 3.93 3.95 2d9gA11 ALA 23 H 0.21 0.46 0.27 -0.55 8.40 8.79 2d9gA11 ALA 23 HA 0.41 0.05 0.18 -0.75 4.34 4.23 2d9gA11 ALA 23 HB3 0.14 0.04 -0.07 -0.04 1.41 1.48 2d9gA11 GLU 24 H 0.12 0.03 -0.31 -0.55 8.60 7.88 2d9gA11 GLU 24 HA 0.09 0.06 0.31 -0.75 4.29 4.00 2d9gA11 GLU 24 HB2 0.06 -0.07 0.05 -0.04 2.09 2.08 2d9gA11 GLU 24 HB3 0.06 0.02 -0.07 -0.04 1.99 1.95 2d9gA11 GLU 24 HG2 0.06 0.03 0.03 -0.04 2.34 2.42 2d9gA11 GLU 24 HG3 0.06 -0.01 0.03 -0.04 2.34 2.38 2d9gA11 ALA 25 H 0.10 0.05 -0.27 -0.55 8.40 7.74 2d9gA11 ALA 25 HA -0.29 -0.06 0.45 -0.75 4.34 3.69 2d9gA11 ALA 25 HB3 -0.01 0.00 0.13 -0.04 1.41 1.49 2d9gA11 PHE 26 H -0.44 0.12 0.30 -0.55 8.34 7.76 2d9gA11 PHE 26 HA 0.00 0.09 0.35 -0.75 4.62 4.31 2d9gA11 PHE 26 HB2 0.00 -0.02 -0.00 -0.04 3.15 3.09 2d9gA11 PHE 26 HB3 0.01 0.03 0.16 -0.04 3.06 3.22 2d9gA11 PHE 26 HD2 0.05 0.07 0.06 -0.04 7.28 7.42 2d9gA11 PHE 26 HE2 0.05 0.01 0.02 -0.04 7.38 7.41 2d9gA11 PHE 26 HZ 0.04 -0.00 0.02 -0.04 7.32 7.33 2d9gA11 LYS 27 H -0.28 0.03 -0.24 -0.55 8.42 7.38 2d9gA11 LYS 27 HA 0.16 0.15 0.89 -0.75 4.32 4.77 2d9gA11 LYS 27 HB2 0.24 0.05 -0.11 -0.04 1.87 2.00 2d9gA11 LYS 27 HB3 0.21 0.05 -0.19 -0.04 1.79 1.81 2d9gA11 LYS 27 HG2 0.13 -0.11 -0.05 -0.04 1.46 1.39 2d9gA11 LYS 27 HG3 0.41 -0.08 -0.37 -0.04 1.46 1.38 2d9gA11 LYS 27 HD2 0.15 0.01 -0.07 -0.04 1.69 1.74 2d9gA11 LYS 27 HD3 0.32 0.02 -0.09 -0.04 1.68 1.89 2d9gA11 LYS 27 HE2 0.14 0.07 -0.41 -0.04 2.99 2.74 2d9gA11 LYS 27 HE3 0.09 -0.11 -0.09 -0.04 2.99 2.84 2d9gA11 CYS 28 H 0.46 0.47 0.10 -0.55 8.50 8.98 2d9gA11 CYS 28 HA 0.10 0.10 0.39 -0.75 4.58 4.42 2d9gA11 CYS 28 HB2 0.37 0.19 0.17 -0.04 2.97 3.66 2d9gA11 CYS 28 HB3 0.15 -0.31 0.09 -0.04 2.97 2.86 2d9gA11 MET 29 H 0.05 -0.01 0.21 -0.55 8.47 8.18 2d9gA11 MET 29 HA -0.02 0.31 0.90 -0.75 4.52 4.95 2d9gA11 MET 29 HB2 0.03 0.04 0.03 -0.04 2.15 2.21 2d9gA11 MET 29 HB3 0.06 -0.01 0.06 -0.04 2.03 2.09 2d9gA11 MET 29 HG2 -0.03 0.05 0.10 -0.04 2.63 2.70 2d9gA11 MET 29 HG3 0.00 0.00 0.02 -0.04 2.56 2.54 2d9gA11 MET 29 HE3 -0.02 0.00 -0.01 -0.04 2.10 2.03 2d9gA11 MET 30 H -0.17 -0.12 0.15 -0.55 8.47 7.78 2d9gA11 MET 30 HA -0.40 0.23 0.55 -0.75 4.52 4.15 2d9gA11 MET 30 HB2 -1.13 0.11 0.09 -0.04 2.15 1.17 2d9gA11 MET 30 HB3 -0.33 -0.17 0.19 -0.04 2.03 1.68 2d9gA11 MET 30 HG2 -0.12 0.05 -0.01 -0.04 2.63 2.51 2d9gA11 MET 30 HG3 -0.11 -0.05 -0.21 -0.04 2.56 2.15 2d9gA11 MET 30 HE3 -0.06 0.01 -0.04 -0.04 2.10 1.97 2d9gA11 CYS 31 H -0.05 -0.08 0.07 -0.55 8.50 7.89 2d9gA11 CYS 31 HA -0.03 0.29 0.62 -0.75 4.58 4.71 2d9gA11 CYS 31 HB2 0.02 0.12 0.04 -0.04 2.97 3.11 2d9gA11 CYS 31 HB3 0.00 0.01 0.03 -0.04 2.97 2.97 2d9gA11 ASP 32 H 0.02 -0.19 -0.50 -0.55 8.40 7.18 2d9gA11 ASP 32 HA 0.08 0.29 -0.03 -0.75 4.63 4.21 2d9gA11 ASP 32 HB2 0.02 0.19 -0.49 -0.04 2.71 2.39 2d9gA11 ASP 32 HB3 0.06 -0.03 0.16 -0.04 2.70 2.86 2d9gA11 VAL 33 H 0.12 -0.18 -0.21 -0.55 8.24 7.42 2d9gA11 VAL 33 HA 0.08 0.23 0.70 -0.75 4.13 4.39 2d9gA11 VAL 33 HB 0.08 -0.03 -0.05 -0.04 2.12 2.07 2d9gA11 VAL 33 HG13 0.16 -0.01 -0.11 -0.04 0.97 0.98 2d9gA11 VAL 33 HG23 0.06 -0.00 0.05 -0.04 0.95 1.02 2d9gA11 ARG 34 H 0.07 0.14 0.14 -0.55 8.46 8.25 2d9gA11 ARG 34 HA 0.07 0.04 0.41 -0.75 4.34 4.11 2d9gA11 ARG 34 HB2 0.04 -0.01 0.13 -0.04 1.90 2.02 2d9gA11 ARG 34 HB3 0.02 0.03 -0.03 -0.04 1.80 1.77 2d9gA11 ARG 34 HG2 -0.01 0.07 0.08 -0.04 1.67 1.77 2d9gA11 ARG 34 HG3 0.03 -0.02 0.04 -0.04 1.67 1.67 2d9gA11 ARG 34 HD2 -0.01 0.02 0.00 -0.04 3.22 3.19 2d9gA11 ARG 34 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.12 2d9gA11 LYS 35 H -0.10 0.20 0.23 -0.55 8.42 8.21 2d9gA11 LYS 35 HA -0.13 0.04 0.80 -0.75 4.32 4.28 2d9gA11 LYS 35 HB2 -1.23 -0.10 0.05 -0.04 1.87 0.55 2d9gA11 LYS 35 HB3 -1.02 -0.01 0.13 -0.04 1.79 0.85 2d9gA11 LYS 35 HG2 -0.41 0.15 0.19 -0.04 1.46 1.36 2d9gA11 LYS 35 HG3 -0.45 -0.04 -0.31 -0.04 1.46 0.62 2d9gA11 LYS 35 HD2 -2.03 0.03 -0.04 -0.04 1.69 -0.39 2d9gA11 LYS 35 HD3 -0.61 0.06 0.02 -0.04 1.68 1.12 2d9gA11 LYS 35 HE2 -0.50 -0.03 -0.09 -0.04 2.99 2.34 2d9gA11 LYS 35 HE3 -1.02 -0.11 -0.08 -0.04 2.99 1.74 2d9gA11 GLY 36 H -0.12 0.02 0.01 -0.55 8.43 7.80 2d9gA11 GLY 36 HA2 -0.11 -0.07 0.35 -0.51 4.01 3.67 2d9gA11 GLY 36 HA3 -0.09 0.33 0.83 -0.51 4.01 4.57 2d9gA11 THR 37 H -0.04 0.10 0.13 -0.55 8.28 7.92 2d9gA11 THR 37 HA 0.00 0.03 0.36 -0.75 4.39 4.03 2d9gA11 THR 37 HB -0.01 -0.03 0.12 -0.04 4.32 4.37 2d9gA11 THR 37 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 2d9gA11 SER 38 H -0.02 0.04 -0.15 -0.55 8.46 7.78 2d9gA11 SER 38 HA -0.01 0.14 0.88 -0.75 4.49 4.75 2d9gA11 SER 38 HB2 -0.01 -0.02 -0.01 -0.04 3.95 3.87 2d9gA11 SER 38 HB3 -0.02 0.07 0.02 -0.04 3.93 3.96 2d9gA11 THR 39 H -0.01 0.08 0.14 -0.55 8.28 7.94 2d9gA11 THR 39 HA -0.02 0.14 0.41 -0.75 4.39 4.17 2d9gA11 THR 39 HB -0.01 0.02 0.10 -0.04 4.32 4.39 2d9gA11 THR 39 HG23 -0.01 -0.05 0.06 -0.04 1.22 1.17 2d9gA11 ARG 40 H -0.01 -0.08 -0.09 -0.55 8.46 7.73 2d9gA11 ARG 40 HA -0.01 0.06 0.37 -0.75 4.34 4.01 2d9gA11 ARG 40 HB2 -0.01 -0.05 0.08 -0.04 1.90 1.87 2d9gA11 ARG 40 HB3 -0.01 -0.01 -0.10 -0.04 1.80 1.64 2d9gA11 ARG 40 HG2 -0.01 -0.01 -0.04 -0.04 1.67 1.57 2d9gA11 ARG 40 HG3 -0.01 0.04 0.04 -0.04 1.67 1.70 2d9gA11 ARG 40 HD2 -0.01 0.01 0.05 -0.04 3.22 3.23 2d9gA11 ARG 40 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 2d9gA11 LYS 41 H -0.02 0.18 0.18 -0.55 8.42 8.22 2d9gA11 LYS 41 HA -0.02 0.22 0.82 -0.75 4.32 4.58 2d9gA11 LYS 41 HB2 -0.02 0.00 0.09 -0.04 1.87 1.90 2d9gA11 LYS 41 HB3 -0.02 -0.11 0.05 -0.04 1.79 1.66 2d9gA11 LYS 41 HG2 -0.04 -0.02 0.04 -0.04 1.46 1.40 2d9gA11 LYS 41 HG3 -0.03 0.26 -0.38 -0.04 1.46 1.27 2d9gA11 LYS 41 HD2 -0.03 -0.07 0.00 -0.04 1.69 1.55 2d9gA11 LYS 41 HD3 -0.04 0.01 0.00 -0.04 1.68 1.61 2d9gA11 LYS 41 HE2 -0.03 -0.05 0.01 -0.04 2.99 2.88 2d9gA11 LYS 41 HE3 -0.03 0.25 0.00 -0.04 2.99 3.17 2d9gA11 PRO 42 HA -0.01 0.09 0.33 -0.51 4.44 4.34 2d9gA11 PRO 42 HB2 -0.01 0.03 0.08 -0.04 2.28 2.33 2d9gA11 PRO 42 HB3 -0.01 0.01 0.08 -0.04 2.02 2.05 2d9gA11 PRO 42 HG2 -0.02 0.04 -0.03 -0.04 2.03 1.98 2d9gA11 PRO 42 HG3 -0.02 0.03 0.04 -0.04 2.03 2.04 2d9gA11 PRO 42 HD2 -0.03 0.13 0.20 -0.04 3.68 3.94 2d9gA11 PRO 42 HD3 -0.02 0.15 0.12 -0.04 3.65 3.86 2d9gA11 ARG 43 H -0.02 -0.04 -0.97 -0.55 8.46 6.88 2d9gA11 ARG 43 HA -0.01 0.05 0.37 -0.75 4.34 3.99 2d9gA11 ARG 43 HB2 -0.02 -0.02 0.06 -0.04 1.90 1.88 2d9gA11 ARG 43 HB3 -0.01 0.07 0.11 -0.04 1.80 1.92 2d9gA11 ARG 43 HG2 -0.01 0.13 -0.05 -0.04 1.67 1.70 2d9gA11 ARG 43 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.61 2d9gA11 ARG 43 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 2d9gA11 ARG 43 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.16 2d9gA11 PRO 44 HA -0.01 0.08 0.36 -0.51 4.44 4.37 2d9gA11 PRO 44 HB2 -0.01 -0.02 0.10 -0.04 2.28 2.31 2d9gA11 PRO 44 HB3 -0.01 0.03 0.15 -0.04 2.02 2.15 2d9gA11 PRO 44 HG2 -0.01 -0.01 0.00 -0.04 2.03 1.98 2d9gA11 PRO 44 HG3 -0.01 0.01 0.08 -0.04 2.03 2.08 2d9gA11 PRO 44 HD2 -0.01 -0.00 0.21 -0.04 3.68 3.84 2d9gA11 PRO 44 HD3 -0.01 0.33 0.28 -0.04 3.65 4.22 2d9gA11 VAL 45 H -0.01 -0.01 -0.87 -0.55 8.24 6.80 2d9gA11 VAL 45 HA -0.01 0.09 0.77 -0.75 4.13 4.23 2d9gA11 VAL 45 HB -0.01 -0.00 -0.01 -0.04 2.12 2.05 2d9gA11 VAL 45 HG13 -0.01 0.00 -0.03 -0.04 0.97 0.89 2d9gA11 VAL 45 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.79 2d9gA11 SER 46 H -0.01 0.10 0.13 -0.55 8.46 8.13 2d9gA11 SER 46 HA -0.01 0.12 0.39 -0.75 4.49 4.24 2d9gA11 SER 46 HB2 -0.01 0.09 0.12 -0.04 3.95 4.11 2d9gA11 SER 46 HB3 -0.01 -0.06 0.05 -0.04 3.93 3.88 2d9gA11 GLN 47 H -0.01 0.15 0.13 -0.55 8.47 8.20 2d9gA11 GLN 47 HA -0.01 0.18 0.47 -0.75 4.36 4.25 2d9gA11 GLN 47 HB2 -0.01 -0.04 0.11 -0.04 2.15 2.17 2d9gA11 GLN 47 HB3 -0.01 0.03 0.15 -0.04 2.02 2.14 2d9gA11 GLN 47 HG2 -0.01 -0.02 0.04 -0.04 2.40 2.37 2d9gA11 GLN 47 HG3 -0.01 0.03 0.04 -0.04 2.39 2.40 2d9gA11 GLN 47 HE21 -0.01 -0.04 -0.10 -0.04 6.97 6.77 2d9gA11 GLN 47 HE22 -0.01 0.21 -0.01 -0.04 7.69 7.83 2d9gA11 SER 48 H -0.01 -0.06 -0.81 -0.55 8.46 7.03 2d9gA11 SER 48 HA -0.01 0.08 0.39 -0.75 4.49 4.19 2d9gA11 SER 48 HB2 -0.01 -0.07 -0.05 -0.04 3.95 3.79 2d9gA11 SER 48 HB3 -0.01 0.07 -0.09 -0.04 3.93 3.86 2d9gA11 GLY 49 H -0.01 0.08 -0.21 -0.55 8.43 7.75 2d9gA11 GLY 49 HA2 -0.01 0.02 0.25 -0.51 4.01 3.76 2d9gA11 GLY 49 HA3 -0.01 0.25 0.88 -0.51 4.01 4.62 2d9gA11 PRO 50 HA -0.01 0.07 0.40 -0.51 4.44 4.39 2d9gA11 PRO 50 HB2 -0.00 -0.01 0.11 -0.04 2.28 2.34 2d9gA11 PRO 50 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 2d9gA11 PRO 50 HG2 -0.00 -0.01 0.03 -0.04 2.03 2.00 2d9gA11 PRO 50 HG3 -0.00 0.05 0.04 -0.04 2.03 2.07 2d9gA11 PRO 50 HD2 -0.01 0.09 -0.65 -0.04 3.68 3.08 2d9gA11 PRO 50 HD3 -0.01 0.16 0.07 -0.04 3.65 3.83 2d9gA11 SER 51 H -0.01 0.43 0.28 -0.55 8.46 8.62 2d9gA11 SER 51 HA -0.00 0.08 0.81 -0.75 4.49 4.63 2d9gA11 SER 51 HB2 -0.01 0.09 -0.03 -0.04 3.95 3.95 2d9gA11 SER 51 HB3 -0.00 -0.01 -0.12 -0.04 3.93 3.76 2d9gA11 SER 52 H -0.00 0.12 0.08 -0.55 8.46 8.11 2d9gA11 SER 52 HA -0.00 0.13 0.52 -0.75 4.49 4.39 2d9gA11 SER 52 HB2 -0.00 -0.04 0.17 -0.04 3.95 4.04 2d9gA11 SER 52 HB3 -0.00 0.02 -0.01 -0.04 3.93 3.89 2d9gA11 GLY 53 H -0.00 0.09 -0.01 -0.55 8.43 7.96 2d9gA11 GLY 53 HA2 -0.00 0.09 0.08 -0.51 4.01 3.67 2d9gA11 GLY 53 HA3 -0.00 0.20 0.40 -0.51 4.01 4.10