============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 2 1.000 12.702 10.420 -7.461 -99.200 -91.000 TYR 6 0.840 7.128 -0.262 -0.362 -99.200 -91.000 TYR 8 0.840 16.687 -2.644 -5.882 -99.200 -91.000 PHE 18 1.000 16.045 1.488 -2.353 -99.200 -91.000 TRP 34 1.040 14.999 -1.677 -13.399 -99.200 -91.000 TRP6 34 1.020 14.932 -2.960 -11.462 -99.200 -91.000 TRP 35 1.040 14.985 5.913 -12.887 -99.200 -91.000 TRP6 35 1.020 13.348 6.755 -11.463 -99.200 -91.000 HIS 38 0.900 25.960 8.345 -1.812 -99.200 -91.000 TYR 47 0.840 21.186 1.311 -12.846 -99.200 -91.000 TYR 52 0.840 10.562 -2.621 -4.791 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1srmA9 THR 9 HA 0.09 -0.16 0.25 -0.75 4.39 3.82 1srmA9 THR 9 HB -0.02 0.17 0.08 -0.04 4.32 4.52 1srmA9 THR 9 HG23 0.01 -0.01 0.00 -0.04 1.22 1.18 1srmA9 PHE 10 H 0.22 0.02 0.14 -0.55 8.34 8.17 1srmA9 PHE 10 HA -0.01 0.09 1.10 -0.75 4.62 5.05 1srmA9 PHE 10 HB2 -0.01 0.05 0.10 -0.04 3.15 3.24 1srmA9 PHE 10 HB3 -0.02 -0.23 0.11 -0.04 3.06 2.89 1srmA9 PHE 10 HD2 0.05 -0.10 -0.29 -0.04 7.28 6.90 1srmA9 PHE 10 HE2 0.16 0.04 -0.07 -0.04 7.38 7.47 1srmA9 PHE 10 HZ -0.13 0.03 -0.02 -0.04 7.32 7.16 1srmA9 VAL 11 H 0.15 0.07 0.25 -0.55 8.24 8.16 1srmA9 VAL 11 HA -0.01 0.08 0.71 -0.75 4.13 4.16 1srmA9 VAL 11 HB -0.04 -0.01 -0.03 -0.04 2.12 2.00 1srmA9 VAL 11 HG13 -0.04 0.01 -0.13 -0.04 0.97 0.77 1srmA9 VAL 11 HG23 -0.05 0.05 -0.29 -0.04 0.95 0.63 1srmA9 ALA 12 H -0.06 0.24 0.06 -0.55 8.40 8.10 1srmA9 ALA 12 HA -0.17 0.06 0.56 -0.75 4.34 4.04 1srmA9 ALA 12 HB3 0.03 0.00 0.08 -0.04 1.41 1.48 1srmA9 LEU 13 H 0.03 0.32 0.37 -0.55 8.37 8.54 1srmA9 LEU 13 HA -0.26 -0.05 0.23 -0.75 4.35 3.52 1srmA9 LEU 13 HB2 0.08 -0.05 -0.29 -0.04 1.64 1.34 1srmA9 LEU 13 HB3 -0.76 -0.04 -0.10 -0.04 1.64 0.70 1srmA9 LEU 13 HG -0.05 0.03 -0.28 -0.04 1.64 1.29 1srmA9 LEU 13 HD13 0.04 0.08 -0.08 -0.04 0.93 0.93 1srmA9 LEU 13 HD23 -0.21 -0.03 -0.07 -0.04 0.89 0.54 1srmA9 TYR 14 H 0.39 0.24 -0.16 -0.55 8.29 8.21 1srmA9 TYR 14 HA 0.15 0.20 0.80 -0.75 4.56 4.95 1srmA9 TYR 14 HB2 0.41 -0.03 -0.04 -0.04 3.06 3.36 1srmA9 TYR 14 HB3 0.16 -0.06 0.13 -0.04 2.98 3.16 1srmA9 TYR 14 HD2 0.13 -0.03 -0.01 -0.04 7.15 7.20 1srmA9 TYR 14 HE2 -0.02 0.04 -0.02 -0.04 6.85 6.81 1srmA9 ASP 15 H 0.24 0.16 0.02 -0.55 8.40 8.27 1srmA9 ASP 15 HA -0.03 0.29 0.73 -0.75 4.63 4.86 1srmA9 ASP 15 HB2 0.03 -0.14 0.14 -0.04 2.71 2.70 1srmA9 ASP 15 HB3 -0.03 -0.04 0.20 -0.04 2.70 2.78 1srmA9 TYR 16 H -0.31 0.20 -0.42 -0.55 8.29 7.21 1srmA9 TYR 16 HA -1.15 -0.08 0.27 -0.75 4.56 2.84 1srmA9 TYR 16 HB2 -0.23 -0.05 0.04 -0.04 3.06 2.78 1srmA9 TYR 16 HB3 -2.18 -0.09 0.02 -0.04 2.98 0.69 1srmA9 TYR 16 HD2 -0.36 -0.14 -0.06 -0.04 7.15 6.55 1srmA9 TYR 16 HE2 0.27 0.08 -0.20 -0.04 6.85 6.96 1srmA9 GLU 17 H -0.69 0.05 0.10 -0.55 8.60 7.51 1srmA9 GLU 17 HA -0.61 0.22 0.99 -0.75 4.29 4.13 1srmA9 GLU 17 HB2 -0.31 -0.10 0.08 -0.04 2.09 1.72 1srmA9 GLU 17 HB3 -0.21 -0.00 0.02 -0.04 1.99 1.76 1srmA9 GLU 17 HG2 -0.26 0.06 0.10 -0.04 2.34 2.21 1srmA9 GLU 17 HG3 -0.22 0.05 -0.02 -0.04 2.34 2.11 1srmA9 SER 18 H -0.67 0.24 0.07 -0.55 8.46 7.55 1srmA9 SER 18 HA 0.11 -0.01 0.62 -0.75 4.49 4.45 1srmA9 SER 18 HB2 -0.10 0.14 0.10 -0.04 3.95 4.05 1srmA9 SER 18 HB3 -0.08 0.28 0.05 -0.04 3.93 4.14 1srmA9 ARG 19 H -0.01 0.05 0.20 -0.55 8.46 8.15 1srmA9 ARG 19 HA -0.04 0.17 0.62 -0.75 4.34 4.33 1srmA9 ARG 19 HB2 -0.05 -0.03 -0.02 -0.04 1.90 1.76 1srmA9 ARG 19 HB3 -0.02 0.02 0.09 -0.04 1.80 1.85 1srmA9 ARG 19 HG2 0.02 0.01 0.04 -0.04 1.67 1.71 1srmA9 ARG 19 HG3 0.04 0.04 0.09 -0.04 1.67 1.81 1srmA9 ARG 19 HD2 -0.12 -0.11 0.15 -0.04 3.22 3.11 1srmA9 ARG 19 HD3 -0.11 0.00 0.04 -0.04 3.22 3.11 1srmA9 THR 20 H -0.06 -0.05 -0.02 -0.55 8.28 7.61 1srmA9 THR 20 HA -0.05 0.16 0.67 -0.75 4.39 4.42 1srmA9 THR 20 HB -0.06 -0.03 -0.03 -0.04 4.32 4.16 1srmA9 THR 20 HG23 -0.06 -0.00 0.09 -0.04 1.22 1.21 1srmA9 GLU 21 H -0.04 0.09 0.13 -0.55 8.60 8.24 1srmA9 GLU 21 HA -0.04 0.17 0.42 -0.75 4.29 4.09 1srmA9 GLU 21 HB2 -0.03 -0.07 0.10 -0.04 2.09 2.05 1srmA9 GLU 21 HB3 -0.02 0.01 0.08 -0.04 1.99 2.01 1srmA9 GLU 21 HG2 -0.03 0.09 -0.00 -0.04 2.34 2.35 1srmA9 GLU 21 HG3 -0.03 -0.03 0.05 -0.04 2.34 2.29 1srmA9 THR 22 H -0.03 -0.16 -0.54 -0.55 8.28 7.00 1srmA9 THR 22 HA -0.00 0.16 0.55 -0.75 4.39 4.35 1srmA9 THR 22 HB -0.02 -0.04 0.14 -0.04 4.32 4.36 1srmA9 THR 22 HG23 -0.04 -0.00 -0.05 -0.04 1.22 1.09 1srmA9 ASP 23 H 0.03 0.04 0.10 -0.55 8.40 8.02 1srmA9 ASP 23 HA 0.18 -0.28 0.52 -0.75 4.63 4.31 1srmA9 ASP 23 HB2 0.26 0.17 0.13 -0.04 2.71 3.23 1srmA9 ASP 23 HB3 0.38 0.02 0.14 -0.04 2.70 3.20 1srmA9 LEU 24 H 0.15 0.07 0.19 -0.55 8.37 8.22 1srmA9 LEU 24 HA 0.03 0.13 0.25 -0.75 4.35 4.02 1srmA9 LEU 24 HB2 0.13 0.05 -0.29 -0.04 1.64 1.49 1srmA9 LEU 24 HB3 0.08 -0.03 -0.07 -0.04 1.64 1.58 1srmA9 LEU 24 HG 0.04 0.03 0.03 -0.04 1.64 1.70 1srmA9 LEU 24 HD13 0.06 0.06 0.01 -0.04 0.93 1.02 1srmA9 LEU 24 HD23 0.07 -0.04 0.06 -0.04 0.89 0.94 1srmA9 SER 25 H -0.00 0.13 0.08 -0.55 8.46 8.11 1srmA9 SER 25 HA -0.16 0.12 0.81 -0.75 4.49 4.51 1srmA9 SER 25 HB2 -0.18 -0.12 0.11 -0.04 3.95 3.72 1srmA9 SER 25 HB3 -0.27 0.10 -0.00 -0.04 3.93 3.73 1srmA9 PHE 26 H -0.65 0.09 -0.03 -0.55 8.34 7.19 1srmA9 PHE 26 HA 0.04 0.10 0.58 -0.75 4.62 4.59 1srmA9 PHE 26 HB2 0.05 0.01 0.07 -0.04 3.15 3.24 1srmA9 PHE 26 HB3 0.07 -0.01 -0.08 -0.04 3.06 2.99 1srmA9 PHE 26 HD2 0.12 0.09 -0.26 -0.04 7.28 7.19 1srmA9 PHE 26 HE2 0.04 0.06 -0.07 -0.04 7.38 7.37 1srmA9 PHE 26 HZ 0.12 -0.08 -0.12 -0.04 7.32 7.20 1srmA9 LYS 27 H 0.27 0.11 0.15 -0.55 8.42 8.39 1srmA9 LYS 27 HA 0.11 0.16 0.89 -0.75 4.32 4.72 1srmA9 LYS 27 HB2 0.06 0.02 -0.10 -0.04 1.87 1.81 1srmA9 LYS 27 HB3 0.08 -0.04 0.01 -0.04 1.79 1.80 1srmA9 LYS 27 HG2 0.07 0.11 0.02 -0.04 1.46 1.62 1srmA9 LYS 27 HG3 0.05 -0.00 0.07 -0.04 1.46 1.53 1srmA9 LYS 27 HD2 0.04 0.02 -0.03 -0.04 1.69 1.68 1srmA9 LYS 27 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.66 1srmA9 LYS 27 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1srmA9 LYS 27 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.91 1srmA9 LYS 28 H 0.13 0.04 -0.07 -0.55 8.42 7.96 1srmA9 LYS 28 HA 0.11 0.36 0.41 -0.75 4.32 4.45 1srmA9 LYS 28 HB2 0.09 0.03 0.02 -0.04 1.87 1.97 1srmA9 LYS 28 HB3 0.08 -0.11 0.09 -0.04 1.79 1.80 1srmA9 LYS 28 HG2 0.02 -0.08 -0.32 -0.04 1.46 1.03 1srmA9 LYS 28 HG3 -0.03 0.09 0.05 -0.04 1.46 1.53 1srmA9 LYS 28 HD2 -0.02 -0.08 0.00 -0.04 1.69 1.55 1srmA9 LYS 28 HD3 -0.08 0.27 0.15 -0.04 1.68 1.98 1srmA9 LYS 28 HE2 0.09 -0.05 0.05 -0.04 2.99 3.04 1srmA9 LYS 28 HE3 0.04 -0.05 -0.03 -0.04 2.99 2.92 1srmA9 GLY 29 H 0.02 0.24 0.13 -0.55 8.43 8.28 1srmA9 GLY 29 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 1srmA9 GLY 29 HA3 0.02 0.16 0.70 -0.51 4.01 4.38 1srmA9 GLU 30 H 0.05 0.43 -0.47 -0.55 8.60 8.07 1srmA9 GLU 30 HA 0.01 0.06 0.72 -0.75 4.29 4.33 1srmA9 GLU 30 HB2 0.07 0.19 0.13 -0.04 2.09 2.44 1srmA9 GLU 30 HB3 0.03 -0.01 -0.02 -0.04 1.99 1.95 1srmA9 GLU 30 HG2 0.02 0.02 0.04 -0.04 2.34 2.38 1srmA9 GLU 30 HG3 0.04 0.04 -0.02 -0.04 2.34 2.35 1srmA9 ARG 31 H -0.00 0.09 0.21 -0.55 8.46 8.20 1srmA9 ARG 31 HA -0.02 0.08 0.50 -0.75 4.34 4.15 1srmA9 ARG 31 HB2 -0.00 -0.03 0.19 -0.04 1.90 2.02 1srmA9 ARG 31 HB3 0.00 -0.04 -0.05 -0.04 1.80 1.67 1srmA9 ARG 31 HG2 0.01 0.02 0.03 -0.04 1.67 1.69 1srmA9 ARG 31 HG3 0.00 0.08 0.09 -0.04 1.67 1.81 1srmA9 ARG 31 HD2 -0.00 0.03 0.00 -0.04 3.22 3.21 1srmA9 ARG 31 HD3 0.00 -0.05 0.07 -0.04 3.22 3.20 1srmA9 LEU 32 H -0.03 0.18 0.05 -0.55 8.37 8.02 1srmA9 LEU 32 HA -0.07 0.32 0.98 -0.75 4.35 4.83 1srmA9 LEU 32 HB2 -0.16 -0.07 0.02 -0.04 1.64 1.39 1srmA9 LEU 32 HB3 -0.17 0.03 -0.10 -0.04 1.64 1.35 1srmA9 LEU 32 HG -0.19 -0.03 -0.21 -0.04 1.64 1.17 1srmA9 LEU 32 HD13 -0.96 -0.01 -0.14 -0.04 0.93 -0.22 1srmA9 LEU 32 HD23 -0.16 0.02 -0.25 -0.04 0.89 0.45 1srmA9 GLN 33 H 0.01 0.45 0.13 -0.55 8.47 8.52 1srmA9 GLN 33 HA 0.03 0.05 0.41 -0.75 4.36 4.10 1srmA9 GLN 33 HB2 0.12 -0.01 0.03 -0.04 2.15 2.25 1srmA9 GLN 33 HB3 0.18 -0.10 0.11 -0.04 2.02 2.17 1srmA9 GLN 33 HG2 0.05 -0.05 -0.20 -0.04 2.40 2.15 1srmA9 GLN 33 HG3 0.03 0.14 -0.19 -0.04 2.39 2.34 1srmA9 GLN 33 HE21 0.01 0.08 -0.05 -0.04 6.97 6.97 1srmA9 GLN 33 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 1srmA9 ILE 34 H -0.01 0.16 0.31 -0.55 8.25 8.16 1srmA9 ILE 34 HA -0.11 -0.00 0.38 -0.75 4.18 3.69 1srmA9 ILE 34 HB -0.16 0.05 0.14 -0.04 1.89 1.87 1srmA9 ILE 34 HG12 -0.15 0.05 0.10 -0.04 1.49 1.45 1srmA9 ILE 34 HG13 -1.62 -0.00 -0.05 -0.04 1.21 -0.51 1srmA9 ILE 34 HG23 -0.44 0.01 -0.31 -0.04 0.93 0.15 1srmA9 ILE 34 HD13 -0.22 -0.01 -0.13 -0.04 0.88 0.48 1srmA9 VAL 35 H -0.04 0.48 0.32 -0.55 8.24 8.44 1srmA9 VAL 35 HA -0.03 0.11 0.54 -0.75 4.13 3.99 1srmA9 VAL 35 HB 0.00 -0.07 0.20 -0.04 2.12 2.21 1srmA9 VAL 35 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.86 1srmA9 VAL 35 HG23 0.04 -0.00 -0.17 -0.04 0.95 0.77 1srmA9 ASN 36 H -0.05 0.12 0.14 -0.55 8.53 8.19 1srmA9 ASN 36 HA -0.14 0.25 0.90 -0.75 4.76 5.00 1srmA9 ASN 36 HB2 -0.05 -0.03 -0.01 -0.04 2.88 2.75 1srmA9 ASN 36 HB3 -0.05 0.08 -0.01 -0.04 2.79 2.78 1srmA9 ASN 36 HD21 0.02 0.06 -0.04 -0.04 7.03 7.03 1srmA9 ASN 36 HD22 0.06 -0.00 0.01 -0.04 7.74 7.76 1srmA9 ASN 37 H -0.39 0.30 -0.02 -0.55 8.53 7.87 1srmA9 ASN 37 HA -1.24 0.06 0.90 -0.75 4.76 3.72 1srmA9 ASN 37 HB2 -3.73 0.02 -0.07 -0.04 2.88 -0.94 1srmA9 ASN 37 HB3 -1.20 -0.02 -0.16 -0.04 2.79 1.37 1srmA9 ASN 37 HD21 -0.37 0.02 0.04 -0.04 7.03 6.68 1srmA9 ASN 37 HD22 -0.92 0.03 -0.02 -0.04 7.74 6.80 1srmA9 THR 38 H -0.27 0.10 -0.06 -0.55 8.28 7.50 1srmA9 THR 38 HA -0.17 0.20 0.68 -0.75 4.39 4.34 1srmA9 THR 38 HB -0.04 0.03 0.02 -0.04 4.32 4.30 1srmA9 THR 38 HG23 0.12 0.05 0.07 -0.04 1.22 1.43 1srmA9 GLU 39 H 0.12 0.07 0.09 -0.55 8.60 8.33 1srmA9 GLU 39 HA 0.12 0.19 0.66 -0.75 4.29 4.50 1srmA9 GLU 39 HB2 0.12 -0.04 0.06 -0.04 2.09 2.18 1srmA9 GLU 39 HB3 0.12 0.08 -0.05 -0.04 1.99 2.09 1srmA9 GLU 39 HG2 0.06 0.03 0.03 -0.04 2.34 2.43 1srmA9 GLU 39 HG3 0.05 -0.02 -0.08 -0.04 2.34 2.25 1srmA9 GLY 40 H 0.19 0.15 0.09 -0.55 8.43 8.31 1srmA9 GLY 40 HA2 0.28 -0.01 0.31 -0.51 4.01 4.08 1srmA9 GLY 40 HA3 0.09 0.05 0.38 -0.51 4.01 4.02 1srmA9 ASP 41 H -0.11 0.04 0.14 -0.55 8.40 7.92 1srmA9 ASP 41 HA 0.02 0.16 0.73 -0.75 4.63 4.79 1srmA9 ASP 41 HB2 0.28 -0.07 0.12 -0.04 2.71 3.00 1srmA9 ASP 41 HB3 0.34 -0.01 0.12 -0.04 2.70 3.12 1srmA9 TRP 42 H 0.23 0.19 0.00 -0.55 7.97 7.84 1srmA9 TRP 42 HA -0.42 0.14 0.69 -0.75 4.62 4.28 1srmA9 TRP 42 HB2 0.23 -0.04 0.11 -0.04 3.23 3.49 1srmA9 TRP 42 HB3 0.14 0.07 -0.07 -0.04 3.23 3.33 1srmA9 TRP 42 HD1 0.01 -0.10 -0.29 -0.04 7.22 6.80 1srmA9 TRP 42 HE1 0.00 0.02 -0.07 -0.04 10.20 10.11 1srmA9 TRP 42 HE3 -0.04 0.16 -0.08 -0.04 7.59 7.58 1srmA9 TRP 42 HZ2 0.05 0.01 0.00 -0.04 7.44 7.47 1srmA9 TRP 42 HZ3 0.20 0.07 0.02 -0.04 7.13 7.38 1srmA9 TRP 42 HH2 0.17 0.04 0.03 -0.04 7.19 7.39 1srmA9 TRP 43 H -0.93 0.18 -0.05 -0.55 7.97 6.63 1srmA9 TRP 43 HA -0.42 0.10 0.65 -0.75 4.62 4.20 1srmA9 TRP 43 HB2 -0.29 0.03 -0.09 -0.04 3.23 2.83 1srmA9 TRP 43 HB3 -0.24 0.25 -0.02 -0.04 3.23 3.18 1srmA9 TRP 43 HD1 -0.11 -0.01 -0.15 -0.04 7.22 6.91 1srmA9 TRP 43 HE1 -0.06 0.37 -0.32 -0.04 10.20 10.15 1srmA9 TRP 43 HE3 -0.43 0.03 -0.14 -0.04 7.59 7.01 1srmA9 TRP 43 HZ2 -0.03 -0.01 -0.23 -0.04 7.44 7.12 1srmA9 TRP 43 HZ3 -0.30 -0.03 -0.11 -0.04 7.13 6.64 1srmA9 TRP 43 HH2 0.14 0.05 -0.06 -0.04 7.19 7.27 1srmA9 LEU 44 H -0.18 0.15 0.26 -0.55 8.37 8.05 1srmA9 LEU 44 HA -0.01 0.12 0.71 -0.75 4.35 4.42 1srmA9 LEU 44 HB2 0.24 0.02 0.07 -0.04 1.64 1.93 1srmA9 LEU 44 HB3 0.08 -0.06 0.11 -0.04 1.64 1.72 1srmA9 LEU 44 HG 0.18 -0.01 0.04 -0.04 1.64 1.81 1srmA9 LEU 44 HD13 0.40 -0.03 -0.13 -0.04 0.93 1.14 1srmA9 LEU 44 HD23 0.13 0.00 -0.12 -0.04 0.89 0.86 1srmA9 ALA 45 H 0.11 0.41 0.32 -0.55 8.40 8.70 1srmA9 ALA 45 HA 0.03 0.23 0.79 -0.75 4.34 4.64 1srmA9 ALA 45 HB3 -0.03 -0.00 -0.25 -0.04 1.41 1.09 1srmA9 HIS 46 H 0.10 0.38 0.15 -0.55 8.41 8.49 1srmA9 HIS 46 HA 0.06 0.38 0.93 -0.75 4.63 5.25 1srmA9 HIS 46 HB2 0.04 0.02 -0.10 -0.04 3.26 3.18 1srmA9 HIS 46 HB3 0.02 0.03 -0.01 -0.04 3.20 3.19 1srmA9 HIS 46 HD2 0.02 -0.10 -0.36 -0.04 6.97 6.48 1srmA9 HIS 46 HE1 0.03 0.09 0.03 -0.04 7.75 7.85 1srmA9 SER 47 H -0.87 0.18 0.02 -0.55 8.46 7.24 1srmA9 SER 47 HA -0.24 0.26 1.01 -0.75 4.49 4.77 1srmA9 SER 47 HB2 -0.18 -0.31 0.17 -0.04 3.95 3.59 1srmA9 SER 47 HB3 -0.09 0.08 0.08 -0.04 3.93 3.95 1srmA9 LEU 48 H -0.11 0.20 0.07 -0.55 8.37 7.98 1srmA9 LEU 48 HA 0.24 0.13 0.33 -0.75 4.35 4.29 1srmA9 LEU 48 HB2 0.02 -0.12 0.16 -0.04 1.64 1.65 1srmA9 LEU 48 HB3 0.06 0.08 0.00 -0.04 1.64 1.74 1srmA9 LEU 48 HG 0.05 -0.08 0.01 -0.04 1.64 1.58 1srmA9 LEU 48 HD13 0.04 0.01 -0.01 -0.04 0.93 0.92 1srmA9 LEU 48 HD23 0.17 0.02 -0.07 -0.04 0.89 0.97 1srmA9 THR 49 H -0.01 0.01 -0.00 -0.55 8.28 7.73 1srmA9 THR 49 HA 0.02 0.06 0.34 -0.75 4.39 4.05 1srmA9 THR 49 HB 0.00 -0.11 0.10 -0.04 4.32 4.27 1srmA9 THR 49 HG23 0.01 0.02 0.03 -0.04 1.22 1.24 1srmA9 THR 50 H -0.02 -0.09 -0.20 -0.55 8.28 7.43 1srmA9 THR 50 HA 0.02 0.15 0.56 -0.75 4.39 4.37 1srmA9 THR 50 HB 0.01 -0.00 0.07 -0.04 4.32 4.36 1srmA9 THR 50 HG23 0.01 0.02 -0.01 -0.04 1.22 1.20 1srmA9 GLY 51 H -0.04 -0.18 0.10 -0.55 8.43 7.77 1srmA9 GLY 51 HA2 -0.06 0.24 0.37 -0.51 4.01 4.05 1srmA9 GLY 51 HA3 0.14 0.18 0.73 -0.51 4.01 4.55 1srmA9 GLN 52 H -0.06 -0.04 0.21 -0.55 8.47 8.03 1srmA9 GLN 52 HA 0.07 0.17 0.74 -0.75 4.36 4.58 1srmA9 GLN 52 HB2 0.06 -0.03 0.02 -0.04 2.15 2.16 1srmA9 GLN 52 HB3 0.07 0.07 -0.04 -0.04 2.02 2.07 1srmA9 GLN 52 HG2 0.04 0.09 -0.07 -0.04 2.40 2.42 1srmA9 GLN 52 HG3 0.02 -0.22 0.06 -0.04 2.39 2.21 1srmA9 GLN 52 HE21 0.05 -0.12 0.01 -0.04 6.97 6.87 1srmA9 GLN 52 HE22 0.05 0.11 0.01 -0.04 7.69 7.81 1srmA9 THR 53 H 0.10 0.19 0.20 -0.55 8.28 8.23 1srmA9 THR 53 HA 0.15 0.42 1.06 -0.75 4.39 5.27 1srmA9 THR 53 HB 0.11 -0.01 0.15 -0.04 4.32 4.53 1srmA9 THR 53 HG23 0.13 -0.02 -0.11 -0.04 1.22 1.17 1srmA9 GLY 54 H 0.19 0.52 0.28 -0.55 8.43 8.86 1srmA9 GLY 54 HA2 0.21 -0.05 0.58 -0.51 4.01 4.24 1srmA9 GLY 54 HA3 0.26 0.17 0.17 -0.51 4.01 4.09 1srmA9 TYR 55 H 0.37 0.04 0.13 -0.55 8.29 8.28 1srmA9 TYR 55 HA 0.13 0.07 0.38 -0.75 4.56 4.38 1srmA9 TYR 55 HB2 0.15 -0.10 0.17 -0.04 3.06 3.23 1srmA9 TYR 55 HB3 0.29 0.01 0.00 -0.04 2.98 3.25 1srmA9 TYR 55 HD2 0.18 -0.13 -0.06 -0.04 7.15 7.09 1srmA9 TYR 55 HE2 0.12 -0.07 0.04 -0.04 6.85 6.89 1srmA9 ILE 56 H 0.01 0.25 0.36 -0.55 8.25 8.32 1srmA9 ILE 56 HA -0.38 0.07 0.49 -0.75 4.18 3.61 1srmA9 ILE 56 HB 0.05 -0.03 -0.06 -0.04 1.89 1.80 1srmA9 ILE 56 HG12 -0.10 -0.07 -0.18 -0.04 1.49 1.10 1srmA9 ILE 56 HG13 -0.11 0.26 0.07 -0.04 1.21 1.39 1srmA9 ILE 56 HG23 0.10 -0.02 -0.12 -0.04 0.93 0.85 1srmA9 ILE 56 HD13 -0.22 -0.00 -0.23 -0.04 0.88 0.38 1srmA9 PRO 57 HA -1.29 0.19 0.52 -0.51 4.44 3.35 1srmA9 PRO 57 HB2 -0.58 -0.23 0.05 -0.04 2.28 1.48 1srmA9 PRO 57 HB3 -2.43 0.12 0.15 -0.04 2.02 -0.18 1srmA9 PRO 57 HG2 0.00 -0.07 0.06 -0.04 2.03 1.98 1srmA9 PRO 57 HG3 -0.28 0.13 0.06 -0.04 2.03 1.90 1srmA9 PRO 57 HD2 -0.82 -0.00 0.18 -0.04 3.68 3.00 1srmA9 PRO 57 HD3 -1.77 0.48 0.31 -0.04 3.65 2.63 1srmA9 SER 58 H -1.02 0.46 0.19 -0.55 8.46 7.54 1srmA9 SER 58 HA -0.83 0.14 0.55 -0.75 4.49 3.60 1srmA9 SER 58 HB2 -0.35 0.05 0.16 -0.04 3.95 3.77 1srmA9 SER 58 HB3 -1.48 -0.01 0.04 -0.04 3.93 2.45 1srmA9 ASN 59 H -0.36 -0.01 -0.69 -0.55 8.53 6.93 1srmA9 ASN 59 HA -0.21 0.28 0.89 -0.75 4.76 4.98 1srmA9 ASN 59 HB2 -0.30 -0.05 -0.01 -0.04 2.88 2.48 1srmA9 ASN 59 HB3 -0.45 0.04 0.04 -0.04 2.79 2.38 1srmA9 ASN 59 HD21 -0.12 0.00 -0.03 -0.04 7.03 6.84 1srmA9 ASN 59 HD22 -0.11 0.02 -0.04 -0.04 7.74 7.57 1srmA9 TYR 60 H 0.02 0.09 -0.10 -0.55 8.29 7.76 1srmA9 TYR 60 HA 0.33 0.25 0.85 -0.75 4.56 5.23 1srmA9 TYR 60 HB2 0.31 0.06 0.02 -0.04 3.06 3.41 1srmA9 TYR 60 HB3 0.43 -0.12 0.06 -0.04 2.98 3.30 1srmA9 TYR 60 HD2 0.11 -0.07 -0.08 -0.04 7.15 7.07 1srmA9 TYR 60 HE2 -0.04 0.04 -0.06 -0.04 6.85 6.74 1srmA9 VAL 61 H 0.02 0.07 -0.26 -0.55 8.24 7.52 1srmA9 VAL 61 HA 0.05 0.22 1.06 -0.75 4.13 4.71 1srmA9 VAL 61 HB -0.06 0.02 -0.15 -0.04 2.12 1.89 1srmA9 VAL 61 HG13 0.17 -0.01 -0.15 -0.04 0.97 0.93 1srmA9 VAL 61 HG23 0.10 0.07 -0.05 -0.04 0.95 1.03 1srmA9 ALA 62 H 0.32 -0.01 0.15 -0.55 8.40 8.30 1srmA9 ALA 62 HA 0.07 0.12 0.40 -0.75 4.34 4.18 1srmA9 ALA 62 HB3 -0.05 0.07 -0.06 -0.04 1.41 1.34 1srmA9 PRO 63 HA -2.36 0.13 0.46 -0.51 4.44 2.15 1srmA9 PRO 63 HB2 -0.42 0.04 0.23 -0.04 2.28 2.10 1srmA9 PRO 63 HB3 -0.96 0.04 0.11 -0.04 2.02 1.17 1srmA9 PRO 63 HG2 -0.14 0.03 0.11 -0.04 2.03 1.99 1srmA9 PRO 63 HG3 0.04 0.02 0.08 -0.04 2.03 2.13 1srmA9 PRO 63 HD2 -0.11 0.14 0.15 -0.04 3.68 3.81 1srmA9 PRO 63 HD3 0.20 0.08 0.12 -0.04 3.65 4.02 1srmA9 SER 64 H -0.35 0.23 0.40 -0.55 8.46 8.19 1srmA9 SER 64 HA -0.15 0.13 0.44 -0.75 4.49 4.16 1srmA9 SER 64 HB2 -0.10 -0.02 -0.10 -0.04 3.95 3.68 1srmA9 SER 64 HB3 -0.10 -0.02 -0.01 -0.04 3.93 3.76