============================================================================= 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 -4.316 -15.428 -0.228 -99.200 -91.000 TRP 12 1.040 -1.670 -7.937 -2.358 -99.200 -91.000 TRP6 12 1.020 -2.342 -7.086 -4.453 -99.200 -91.000 PHE 19 1.000 -4.308 -13.538 -10.379 -99.200 -91.000 PHE 26 1.000 6.549 -4.596 -7.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9gA20 GLY 1 HA2 0.00 -0.11 0.22 -0.51 4.01 3.61 2d9gA20 GLY 1 HA3 0.00 0.01 0.09 -0.51 4.01 3.61 2d9gA20 SER 2 H 0.00 0.08 0.11 -0.55 8.46 8.10 2d9gA20 SER 2 HA 0.00 0.13 0.57 -0.75 4.49 4.43 2d9gA20 SER 2 HB2 0.00 -0.00 0.06 -0.04 3.95 3.96 2d9gA20 SER 2 HB3 0.00 0.00 0.11 -0.04 3.93 4.00 2d9gA20 SER 3 H 0.00 0.15 0.09 -0.55 8.46 8.16 2d9gA20 SER 3 HA 0.00 0.15 0.48 -0.75 4.49 4.37 2d9gA20 SER 3 HB2 0.00 -0.04 -0.10 -0.04 3.95 3.77 2d9gA20 SER 3 HB3 0.00 -0.07 0.04 -0.04 3.93 3.87 2d9gA20 GLY 4 H 0.00 0.08 0.02 -0.55 8.43 7.99 2d9gA20 GLY 4 HA2 0.01 -0.06 0.39 -0.51 4.01 3.84 2d9gA20 GLY 4 HA3 0.01 0.26 0.87 -0.51 4.01 4.63 2d9gA20 SER 5 H 0.01 0.10 0.14 -0.55 8.46 8.15 2d9gA20 SER 5 HA 0.01 0.13 0.62 -0.75 4.49 4.49 2d9gA20 SER 5 HB2 0.01 0.06 0.09 -0.04 3.95 4.07 2d9gA20 SER 5 HB3 0.01 -0.16 0.06 -0.04 3.93 3.79 2d9gA20 SER 6 H 0.01 0.08 0.16 -0.55 8.46 8.16 2d9gA20 SER 6 HA 0.01 0.18 0.49 -0.75 4.49 4.41 2d9gA20 SER 6 HB2 0.01 0.08 0.09 -0.04 3.95 4.08 2d9gA20 SER 6 HB3 0.01 -0.12 0.15 -0.04 3.93 3.93 2d9gA20 GLY 7 H 0.01 -0.05 0.03 -0.55 8.43 7.87 2d9gA20 GLY 7 HA2 0.02 0.08 0.18 -0.51 4.01 3.79 2d9gA20 GLY 7 HA3 0.02 0.15 0.48 -0.51 4.01 4.15 2d9gA20 ASP 8 H 0.01 0.01 0.12 -0.55 8.40 7.99 2d9gA20 ASP 8 HA 0.01 0.16 0.59 -0.75 4.63 4.64 2d9gA20 ASP 8 HB2 0.00 -0.01 0.13 -0.04 2.71 2.78 2d9gA20 ASP 8 HB3 -0.00 -0.07 0.20 -0.04 2.70 2.79 2d9gA20 GLU 9 H -0.01 0.05 0.11 -0.55 8.60 8.19 2d9gA20 GLU 9 HA -0.12 0.22 0.91 -0.75 4.29 4.55 2d9gA20 GLU 9 HB2 -0.06 0.02 -0.03 -0.04 2.09 1.98 2d9gA20 GLU 9 HB3 -0.04 -0.03 0.05 -0.04 1.99 1.94 2d9gA20 GLU 9 HG2 -0.06 0.05 -0.19 -0.04 2.34 2.10 2d9gA20 GLU 9 HG3 -0.17 0.01 0.05 -0.04 2.34 2.19 2d9gA20 GLY 10 H -0.24 0.24 0.03 -0.55 8.43 7.90 2d9gA20 GLY 10 HA2 0.02 0.10 0.46 -0.51 4.01 4.08 2d9gA20 GLY 10 HA3 0.03 -0.00 0.33 -0.51 4.01 3.86 2d9gA20 TYR 11 H 0.09 0.11 0.11 -0.55 8.29 8.04 2d9gA20 TYR 11 HA -0.17 0.09 0.53 -0.75 4.56 4.27 2d9gA20 TYR 11 HB2 -0.29 0.04 -0.17 -0.04 3.06 2.59 2d9gA20 TYR 11 HB3 -0.15 -0.09 -0.01 -0.04 2.98 2.69 2d9gA20 TYR 11 HD2 -0.11 -0.01 -0.18 -0.04 7.15 6.80 2d9gA20 TYR 11 HE2 -0.06 0.06 -0.03 -0.04 6.85 6.78 2d9gA20 TRP 12 H -0.63 0.71 0.29 -0.55 7.97 7.79 2d9gA20 TRP 12 HA -0.06 0.14 0.96 -0.75 4.62 4.90 2d9gA20 TRP 12 HB2 0.00 -0.00 -0.09 -0.04 3.23 3.10 2d9gA20 TRP 12 HB3 -0.02 0.06 -0.04 -0.04 3.23 3.19 2d9gA20 TRP 12 HD1 0.01 0.03 -0.10 -0.04 7.22 7.12 2d9gA20 TRP 12 HE1 0.01 0.42 -0.10 -0.04 10.20 10.49 2d9gA20 TRP 12 HE3 0.03 0.04 -0.46 -0.04 7.59 7.16 2d9gA20 TRP 12 HZ2 -0.02 0.23 -0.58 -0.04 7.44 7.02 2d9gA20 TRP 12 HZ3 0.05 -0.20 -0.01 -0.04 7.13 6.92 2d9gA20 TRP 12 HH2 0.02 -0.15 -0.17 -0.04 7.19 6.86 2d9gA20 ASP 13 H 0.18 0.16 0.10 -0.55 8.40 8.30 2d9gA20 ASP 13 HA 0.04 0.11 0.52 -0.75 4.63 4.55 2d9gA20 ASP 13 HB2 0.10 -0.04 0.10 -0.04 2.71 2.83 2d9gA20 ASP 13 HB3 0.10 0.03 0.13 -0.04 2.70 2.93 2d9gA20 CYS 14 H 0.10 0.53 0.25 -0.55 8.50 8.83 2d9gA20 CYS 14 HA 0.48 0.10 0.34 -0.75 4.58 4.75 2d9gA20 CYS 14 HB2 0.22 0.18 0.20 -0.04 2.97 3.54 2d9gA20 CYS 14 HB3 0.18 -0.30 0.10 -0.04 2.97 2.91 2d9gA20 SER 15 H 0.17 -0.01 0.23 -0.55 8.46 8.30 2d9gA20 SER 15 HA 0.08 0.33 0.90 -0.75 4.49 5.04 2d9gA20 SER 15 HB2 0.05 0.07 0.06 -0.04 3.95 4.08 2d9gA20 SER 15 HB3 0.07 0.07 0.05 -0.04 3.93 4.08 2d9gA20 VAL 16 H 0.10 -0.09 0.18 -0.55 8.24 7.88 2d9gA20 VAL 16 HA 0.05 0.24 0.58 -0.75 4.13 4.24 2d9gA20 VAL 16 HB 0.07 -0.21 0.20 -0.04 2.12 2.15 2d9gA20 VAL 16 HG13 0.04 0.03 -0.06 -0.04 0.97 0.94 2d9gA20 VAL 16 HG23 0.05 0.03 0.05 -0.04 0.95 1.04 2d9gA20 CYS 17 H 0.10 -0.06 0.09 -0.55 8.50 8.07 2d9gA20 CYS 17 HA 0.05 0.30 0.61 -0.75 4.58 4.79 2d9gA20 CYS 17 HB2 0.04 0.13 0.06 -0.04 2.97 3.16 2d9gA20 CYS 17 HB3 0.05 0.02 0.05 -0.04 2.97 3.05 2d9gA20 THR 18 H 0.11 -0.17 -0.54 -0.55 8.28 7.13 2d9gA20 THR 18 HA 0.10 0.31 -0.01 -0.75 4.39 4.03 2d9gA20 THR 18 HB 0.05 0.00 0.06 -0.04 4.32 4.39 2d9gA20 THR 18 HG23 0.06 0.01 -0.37 -0.04 1.22 0.87 2d9gA20 PHE 19 H 0.19 -0.20 -0.28 -0.55 8.34 7.49 2d9gA20 PHE 19 HA -0.05 0.27 0.64 -0.75 4.62 4.74 2d9gA20 PHE 19 HB2 -0.04 0.11 -0.02 -0.04 3.15 3.16 2d9gA20 PHE 19 HB3 -0.07 -0.21 0.02 -0.04 3.06 2.75 2d9gA20 PHE 19 HD2 -0.12 -0.07 -0.08 -0.04 7.28 6.98 2d9gA20 PHE 19 HE2 -0.11 0.02 0.06 -0.04 7.38 7.32 2d9gA20 PHE 19 HZ -0.09 0.02 0.04 -0.04 7.32 7.25 2d9gA20 ARG 20 H -1.86 0.17 0.14 -0.55 8.46 6.35 2d9gA20 ARG 20 HA -0.42 0.14 0.62 -0.75 4.34 3.93 2d9gA20 ARG 20 HB2 -0.60 0.05 0.07 -0.04 1.90 1.39 2d9gA20 ARG 20 HB3 -0.86 -0.01 0.13 -0.04 1.80 1.02 2d9gA20 ARG 20 HG2 -0.53 -0.05 -0.23 -0.04 1.67 0.83 2d9gA20 ARG 20 HG3 -0.52 0.02 -0.09 -0.04 1.67 1.05 2d9gA20 ARG 20 HD2 -0.92 0.01 -0.06 -0.04 3.22 2.20 2d9gA20 ARG 20 HD3 -0.50 0.03 -0.03 -0.04 3.22 2.68 2d9gA20 ASN 21 H -0.59 0.40 0.17 -0.55 8.53 7.96 2d9gA20 ASN 21 HA -0.39 0.11 0.97 -0.75 4.76 4.70 2d9gA20 ASN 21 HB2 -3.07 0.13 0.09 -0.04 2.88 -0.00 2d9gA20 ASN 21 HB3 -0.86 0.15 0.02 -0.04 2.79 2.06 2d9gA20 ASN 21 HD21 -1.17 0.34 0.08 -0.04 7.03 6.23 2d9gA20 ASN 21 HD22 -0.08 -0.25 -0.05 -0.04 7.74 7.32 2d9gA20 SER 22 H -0.23 0.14 0.12 -0.55 8.46 7.95 2d9gA20 SER 22 HA -0.05 0.01 0.42 -0.75 4.49 4.11 2d9gA20 SER 22 HB2 -0.06 0.07 0.11 -0.04 3.95 4.02 2d9gA20 SER 22 HB3 -0.02 -0.03 0.04 -0.04 3.93 3.87 2d9gA20 ALA 23 H 0.08 0.03 -0.10 -0.55 8.40 7.86 2d9gA20 ALA 23 HA 0.46 0.19 0.31 -0.75 4.34 4.54 2d9gA20 ALA 23 HB3 0.13 -0.04 -0.01 -0.04 1.41 1.45 2d9gA20 GLU 24 H 0.10 -0.03 -0.19 -0.55 8.60 7.93 2d9gA20 GLU 24 HA 0.12 0.09 0.28 -0.75 4.29 4.01 2d9gA20 GLU 24 HB2 0.06 -0.09 -0.00 -0.04 2.09 2.02 2d9gA20 GLU 24 HB3 0.09 0.03 -0.05 -0.04 1.99 2.02 2d9gA20 GLU 24 HG2 0.07 0.05 0.01 -0.04 2.34 2.43 2d9gA20 GLU 24 HG3 0.06 -0.06 0.02 -0.04 2.34 2.32 2d9gA20 ALA 25 H 0.10 -0.05 -0.61 -0.55 8.40 7.29 2d9gA20 ALA 25 HA -0.11 -0.07 0.38 -0.75 4.34 3.78 2d9gA20 ALA 25 HB3 -0.02 0.07 0.04 -0.04 1.41 1.46 2d9gA20 PHE 26 H -0.18 0.07 0.25 -0.55 8.34 7.93 2d9gA20 PHE 26 HA 0.08 0.17 0.32 -0.75 4.62 4.43 2d9gA20 PHE 26 HB2 0.03 -0.00 -0.03 -0.04 3.15 3.11 2d9gA20 PHE 26 HB3 0.05 -0.00 0.12 -0.04 3.06 3.18 2d9gA20 PHE 26 HD2 0.06 0.06 0.00 -0.04 7.28 7.36 2d9gA20 PHE 26 HE2 0.05 0.01 -0.00 -0.04 7.38 7.39 2d9gA20 PHE 26 HZ 0.04 0.00 -0.00 -0.04 7.32 7.32 2d9gA20 LYS 27 H -0.61 0.02 -0.21 -0.55 8.42 7.07 2d9gA20 LYS 27 HA 0.15 0.20 0.81 -0.75 4.32 4.72 2d9gA20 LYS 27 HB2 0.14 0.01 -0.24 -0.04 1.87 1.73 2d9gA20 LYS 27 HB3 0.27 -0.02 -0.20 -0.04 1.79 1.80 2d9gA20 LYS 27 HG2 0.01 -0.07 -0.08 -0.04 1.46 1.28 2d9gA20 LYS 27 HG3 -0.14 0.08 -0.29 -0.04 1.46 1.07 2d9gA20 LYS 27 HD2 0.09 -0.03 -0.20 -0.04 1.69 1.51 2d9gA20 LYS 27 HD3 0.19 -0.02 -0.11 -0.04 1.68 1.70 2d9gA20 LYS 27 HE2 0.01 0.04 -0.06 -0.04 2.99 2.93 2d9gA20 LYS 27 HE3 0.07 0.01 -0.03 -0.04 2.99 3.00 2d9gA20 CYS 28 H 0.32 0.48 0.04 -0.55 8.50 8.79 2d9gA20 CYS 28 HA 0.21 0.14 0.41 -0.75 4.58 4.58 2d9gA20 CYS 28 HB2 0.53 0.21 0.15 -0.04 2.97 3.81 2d9gA20 CYS 28 HB3 0.19 -0.32 0.12 -0.04 2.97 2.91 2d9gA20 MET 29 H 0.03 0.05 0.17 -0.55 8.47 8.18 2d9gA20 MET 29 HA -0.05 0.30 0.84 -0.75 4.52 4.86 2d9gA20 MET 29 HB2 0.04 -0.02 0.12 -0.04 2.15 2.24 2d9gA20 MET 29 HB3 -0.08 0.06 0.05 -0.04 2.03 2.02 2d9gA20 MET 29 HG2 -0.03 0.01 0.02 -0.04 2.63 2.59 2d9gA20 MET 29 HG3 -0.06 0.09 -0.05 -0.04 2.56 2.50 2d9gA20 MET 29 HE3 -0.05 -0.04 0.10 -0.04 2.10 2.07 2d9gA20 MET 30 H -0.11 -0.14 0.10 -0.55 8.47 7.76 2d9gA20 MET 30 HA -0.39 0.26 0.62 -0.75 4.52 4.26 2d9gA20 MET 30 HB2 -1.08 0.10 0.08 -0.04 2.15 1.21 2d9gA20 MET 30 HB3 -0.20 -0.19 0.17 -0.04 2.03 1.78 2d9gA20 MET 30 HG2 -0.07 0.04 -0.03 -0.04 2.63 2.53 2d9gA20 MET 30 HG3 -0.07 -0.05 -0.20 -0.04 2.56 2.20 2d9gA20 MET 30 HE3 -0.25 0.01 0.00 -0.04 2.10 1.82 2d9gA20 CYS 31 H -0.01 -0.08 0.07 -0.55 8.50 7.94 2d9gA20 CYS 31 HA -0.02 0.30 0.65 -0.75 4.58 4.76 2d9gA20 CYS 31 HB2 0.03 0.12 0.07 -0.04 2.97 3.15 2d9gA20 CYS 31 HB3 0.02 0.00 0.05 -0.04 2.97 3.01 2d9gA20 ASP 32 H 0.03 -0.19 -0.47 -0.55 8.40 7.21 2d9gA20 ASP 32 HA 0.06 0.37 0.06 -0.75 4.63 4.37 2d9gA20 ASP 32 HB2 0.02 0.24 -0.18 -0.04 2.71 2.76 2d9gA20 ASP 32 HB3 0.04 -0.02 0.12 -0.04 2.70 2.80 2d9gA20 VAL 33 H 0.12 -0.19 -0.20 -0.55 8.24 7.42 2d9gA20 VAL 33 HA 0.06 0.20 0.64 -0.75 4.13 4.28 2d9gA20 VAL 33 HB 0.07 -0.02 -0.01 -0.04 2.12 2.12 2d9gA20 VAL 33 HG13 0.14 -0.02 0.01 -0.04 0.97 1.06 2d9gA20 VAL 33 HG23 0.04 0.04 0.04 -0.04 0.95 1.04 2d9gA20 ARG 34 H 0.04 0.12 0.15 -0.55 8.46 8.22 2d9gA20 ARG 34 HA 0.06 0.06 0.35 -0.75 4.34 4.06 2d9gA20 ARG 34 HB2 0.03 0.01 0.12 -0.04 1.90 2.02 2d9gA20 ARG 34 HB3 0.00 -0.05 0.05 -0.04 1.80 1.75 2d9gA20 ARG 34 HG2 -0.01 -0.03 -0.09 -0.04 1.67 1.51 2d9gA20 ARG 34 HG3 -0.03 0.16 -0.22 -0.04 1.67 1.54 2d9gA20 ARG 34 HD2 0.02 0.13 -0.00 -0.04 3.22 3.33 2d9gA20 ARG 34 HD3 0.06 -0.05 0.04 -0.04 3.22 3.24 2d9gA20 LYS 35 H -0.04 0.27 0.22 -0.55 8.42 8.31 2d9gA20 LYS 35 HA -0.38 0.02 0.95 -0.75 4.32 4.16 2d9gA20 LYS 35 HB2 -0.34 0.04 0.22 -0.04 1.87 1.75 2d9gA20 LYS 35 HB3 -0.40 0.17 0.13 -0.04 1.79 1.66 2d9gA20 LYS 35 HG2 -2.35 -0.12 -0.02 -0.04 1.46 -1.08 2d9gA20 LYS 35 HG3 -2.45 0.14 -0.07 -0.04 1.46 -0.96 2d9gA20 LYS 35 HD2 -0.68 -0.16 -0.06 -0.04 1.69 0.74 2d9gA20 LYS 35 HD3 -0.69 -0.18 0.13 -0.04 1.68 0.90 2d9gA20 LYS 35 HE2 -1.46 -0.02 -0.08 -0.04 2.99 1.39 2d9gA20 LYS 35 HE3 -1.44 0.09 -0.04 -0.04 2.99 1.56 2d9gA20 GLY 36 H -0.27 0.09 0.12 -0.55 8.43 7.82 2d9gA20 GLY 36 HA2 -0.10 0.01 0.30 -0.51 4.01 3.71 2d9gA20 GLY 36 HA3 -0.14 -0.03 0.32 -0.51 4.01 3.65 2d9gA20 THR 37 H -0.25 -0.06 -0.32 -0.55 8.28 7.11 2d9gA20 THR 37 HA -0.08 -0.06 0.42 -0.75 4.39 3.92 2d9gA20 THR 37 HB -0.14 0.10 0.00 -0.04 4.32 4.24 2d9gA20 THR 37 HG23 -0.02 -0.03 0.03 -0.04 1.22 1.15 2d9gA20 SER 38 H -0.03 -0.01 0.18 -0.55 8.46 8.05 2d9gA20 SER 38 HA -0.01 0.16 0.63 -0.75 4.49 4.52 2d9gA20 SER 38 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.94 2d9gA20 SER 38 HB3 -0.01 -0.04 0.17 -0.04 3.93 4.00 2d9gA20 THR 39 H -0.01 0.07 0.15 -0.55 8.28 7.95 2d9gA20 THR 39 HA 0.05 0.17 0.72 -0.75 4.39 4.58 2d9gA20 THR 39 HB -0.07 -0.01 0.08 -0.04 4.32 4.27 2d9gA20 THR 39 HG23 -0.07 0.01 -0.03 -0.04 1.22 1.09 2d9gA20 ARG 40 H 0.02 0.09 0.14 -0.55 8.46 8.16 2d9gA20 ARG 40 HA 0.01 0.01 0.43 -0.75 4.34 4.04 2d9gA20 ARG 40 HB2 0.03 -0.01 0.13 -0.04 1.90 2.02 2d9gA20 ARG 40 HB3 0.01 0.02 0.05 -0.04 1.80 1.84 2d9gA20 ARG 40 HG2 0.01 0.19 -0.02 -0.04 1.67 1.80 2d9gA20 ARG 40 HG3 0.01 -0.07 0.10 -0.04 1.67 1.67 2d9gA20 ARG 40 HD2 0.03 -0.01 0.01 -0.04 3.22 3.20 2d9gA20 ARG 40 HD3 0.02 -0.00 0.01 -0.04 3.22 3.20 2d9gA20 LYS 41 H -0.00 0.03 0.17 -0.55 8.42 8.07 2d9gA20 LYS 41 HA -0.02 0.05 0.39 -0.75 4.32 3.99 2d9gA20 LYS 41 HB2 -0.01 0.01 0.11 -0.04 1.87 1.94 2d9gA20 LYS 41 HB3 -0.01 -0.06 0.17 -0.04 1.79 1.86 2d9gA20 LYS 41 HG2 -0.00 0.26 -0.19 -0.04 1.46 1.48 2d9gA20 LYS 41 HG3 -0.00 -0.04 0.02 -0.04 1.46 1.39 2d9gA20 LYS 41 HD2 0.00 -0.15 0.13 -0.04 1.69 1.63 2d9gA20 LYS 41 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 2d9gA20 LYS 41 HE2 -0.00 0.01 0.09 -0.04 2.99 3.04 2d9gA20 LYS 41 HE3 0.00 -0.03 0.05 -0.04 2.99 2.98 2d9gA20 PRO 42 HA -0.02 0.10 0.38 -0.51 4.44 4.39 2d9gA20 PRO 42 HB2 -0.02 -0.02 0.04 -0.04 2.28 2.24 2d9gA20 PRO 42 HB3 -0.03 0.04 0.11 -0.04 2.02 2.10 2d9gA20 PRO 42 HG2 -0.01 0.01 -0.08 -0.04 2.03 1.90 2d9gA20 PRO 42 HG3 -0.02 0.03 0.04 -0.04 2.03 2.03 2d9gA20 PRO 42 HD2 -0.02 0.05 0.18 -0.04 3.68 3.85 2d9gA20 PRO 42 HD3 -0.03 0.17 0.16 -0.04 3.65 3.92 2d9gA20 ARG 43 H -0.01 0.10 0.08 -0.55 8.46 8.08 2d9gA20 ARG 43 HA -0.00 0.27 0.82 -0.75 4.34 4.67 2d9gA20 ARG 43 HB2 -0.00 -0.06 0.16 -0.04 1.90 1.96 2d9gA20 ARG 43 HB3 -0.00 0.03 -0.04 -0.04 1.80 1.75 2d9gA20 ARG 43 HG2 -0.00 0.09 -0.06 -0.04 1.67 1.65 2d9gA20 ARG 43 HG3 -0.00 -0.03 -0.08 -0.04 1.67 1.52 2d9gA20 ARG 43 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 2d9gA20 ARG 43 HD3 0.00 0.00 -0.03 -0.04 3.22 3.16 2d9gA20 PRO 44 HA -0.01 -0.01 0.37 -0.51 4.44 4.29 2d9gA20 PRO 44 HB2 -0.00 0.02 -0.13 -0.04 2.28 2.12 2d9gA20 PRO 44 HB3 -0.00 0.02 -0.00 -0.04 2.02 1.99 2d9gA20 PRO 44 HG2 -0.00 0.02 0.07 -0.04 2.03 2.08 2d9gA20 PRO 44 HG3 -0.00 0.03 0.03 -0.04 2.03 2.04 2d9gA20 PRO 44 HD2 -0.00 0.09 0.20 -0.04 3.68 3.92 2d9gA20 PRO 44 HD3 -0.01 0.32 0.01 -0.04 3.65 3.94 2d9gA20 VAL 45 H -0.00 0.16 0.22 -0.55 8.24 8.07 2d9gA20 VAL 45 HA -0.00 0.07 0.35 -0.75 4.13 3.80 2d9gA20 VAL 45 HB -0.00 -0.09 0.17 -0.04 2.12 2.16 2d9gA20 VAL 45 HG13 -0.00 0.00 -0.10 -0.04 0.97 0.83 2d9gA20 VAL 45 HG23 -0.00 0.02 0.09 -0.04 0.95 1.01 2d9gA20 SER 46 H -0.00 0.06 -0.04 -0.55 8.46 7.93 2d9gA20 SER 46 HA -0.00 0.20 0.88 -0.75 4.49 4.82 2d9gA20 SER 46 HB2 -0.00 0.05 -0.04 -0.04 3.95 3.91 2d9gA20 SER 46 HB3 -0.00 -0.00 -0.01 -0.04 3.93 3.87 2d9gA20 GLN 47 H -0.00 0.27 0.07 -0.55 8.47 8.27 2d9gA20 GLN 47 HA -0.00 0.13 0.90 -0.75 4.36 4.64 2d9gA20 GLN 47 HB2 -0.00 -0.08 0.00 -0.04 2.15 2.03 2d9gA20 GLN 47 HB3 -0.00 0.09 -0.11 -0.04 2.02 1.95 2d9gA20 GLN 47 HG2 -0.00 0.08 0.04 -0.04 2.40 2.48 2d9gA20 GLN 47 HG3 -0.00 0.01 -0.09 -0.04 2.39 2.26 2d9gA20 GLN 47 HE21 -0.00 0.09 0.00 -0.04 6.97 7.02 2d9gA20 GLN 47 HE22 -0.00 -0.03 -0.00 -0.04 7.69 7.62 2d9gA20 SER 48 H -0.00 0.12 0.11 -0.55 8.46 8.14 2d9gA20 SER 48 HA -0.00 0.03 0.32 -0.75 4.49 4.09 2d9gA20 SER 48 HB2 -0.00 -0.09 0.12 -0.04 3.95 3.94 2d9gA20 SER 48 HB3 -0.00 0.10 0.02 -0.04 3.93 4.01 2d9gA20 GLY 49 H -0.00 -0.08 -0.18 -0.55 8.43 7.63 2d9gA20 GLY 49 HA2 -0.00 -0.04 0.28 -0.51 4.01 3.74 2d9gA20 GLY 49 HA3 -0.00 0.19 0.37 -0.51 4.01 4.06 2d9gA20 PRO 50 HA -0.00 0.06 0.44 -0.51 4.44 4.43 2d9gA20 PRO 50 HB2 -0.00 0.03 0.00 -0.04 2.28 2.27 2d9gA20 PRO 50 HB3 -0.00 0.00 0.10 -0.04 2.02 2.08 2d9gA20 PRO 50 HG2 -0.00 -0.03 0.16 -0.04 2.03 2.12 2d9gA20 PRO 50 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 2d9gA20 PRO 50 HD2 -0.00 0.18 0.23 -0.04 3.68 4.05 2d9gA20 PRO 50 HD3 -0.00 0.08 0.17 -0.04 3.65 3.85 2d9gA20 SER 51 H -0.00 0.12 0.06 -0.55 8.46 8.10 2d9gA20 SER 51 HA -0.00 0.20 0.89 -0.75 4.49 4.83 2d9gA20 SER 51 HB2 -0.00 -0.02 -0.07 -0.04 3.95 3.82 2d9gA20 SER 51 HB3 -0.00 -0.01 -0.03 -0.04 3.93 3.85 2d9gA20 SER 52 H -0.00 0.12 0.14 -0.55 8.46 8.17 2d9gA20 SER 52 HA -0.00 0.25 0.87 -0.75 4.49 4.85 2d9gA20 SER 52 HB2 -0.00 0.06 0.01 -0.04 3.95 3.97 2d9gA20 SER 52 HB3 -0.00 -0.04 0.07 -0.04 3.93 3.92 2d9gA20 GLY 53 H -0.00 0.20 0.07 -0.55 8.43 8.15 2d9gA20 GLY 53 HA2 -0.00 0.04 0.19 -0.51 4.01 3.73 2d9gA20 GLY 53 HA3 -0.00 0.19 0.53 -0.51 4.01 4.22