============================================================================= 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 13.079 11.138 -6.826 -99.200 -91.000 TYR 6 0.840 6.291 -0.368 -1.900 -99.200 -91.000 TYR 8 0.840 16.473 -3.204 -5.293 -99.200 -91.000 PHE 18 1.000 15.533 0.992 -2.260 -99.200 -91.000 TRP 34 1.040 15.373 -1.440 -13.579 -99.200 -91.000 TRP6 34 1.020 15.488 -2.854 -11.737 -99.200 -91.000 TRP 35 1.040 15.054 5.952 -12.342 -99.200 -91.000 TRP6 35 1.020 13.466 6.787 -10.857 -99.200 -91.000 HIS 38 0.900 26.476 9.117 -2.762 -99.200 -91.000 TYR 47 0.840 23.604 -0.424 -9.820 -99.200 -91.000 TYR 52 0.840 10.171 -2.510 -4.329 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1srmA20 THR 9 HA 0.13 -0.07 0.27 -0.75 4.39 3.98 1srmA20 THR 9 HB 0.01 -0.05 0.16 -0.04 4.32 4.39 1srmA20 THR 9 HG23 0.02 0.03 -0.07 -0.04 1.22 1.16 1srmA20 PHE 10 H 0.32 0.11 0.18 -0.55 8.34 8.40 1srmA20 PHE 10 HA 0.01 0.20 0.94 -0.75 4.62 5.02 1srmA20 PHE 10 HB2 0.02 -0.00 0.07 -0.04 3.15 3.20 1srmA20 PHE 10 HB3 0.04 -0.12 0.08 -0.04 3.06 3.01 1srmA20 PHE 10 HD2 0.11 -0.06 -0.34 -0.04 7.28 6.95 1srmA20 PHE 10 HE2 0.04 0.04 -0.06 -0.04 7.38 7.36 1srmA20 PHE 10 HZ -0.13 0.01 -0.02 -0.04 7.32 7.14 1srmA20 VAL 11 H 0.15 0.36 0.28 -0.55 8.24 8.48 1srmA20 VAL 11 HA 0.02 0.12 0.83 -0.75 4.13 4.34 1srmA20 VAL 11 HB -0.02 -0.02 -0.07 -0.04 2.12 1.97 1srmA20 VAL 11 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.82 1srmA20 VAL 11 HG23 -0.03 0.09 -0.34 -0.04 0.95 0.63 1srmA20 ALA 12 H -0.01 0.22 0.11 -0.55 8.40 8.17 1srmA20 ALA 12 HA -0.05 0.03 0.55 -0.75 4.34 4.12 1srmA20 ALA 12 HB3 0.17 -0.04 0.14 -0.04 1.41 1.64 1srmA20 LEU 13 H 0.03 0.24 0.46 -0.55 8.37 8.55 1srmA20 LEU 13 HA -0.26 -0.01 0.25 -0.75 4.35 3.57 1srmA20 LEU 13 HB2 0.01 -0.03 -0.48 -0.04 1.64 1.10 1srmA20 LEU 13 HB3 -0.73 -0.03 -0.14 -0.04 1.64 0.70 1srmA20 LEU 13 HG -0.05 0.02 -0.25 -0.04 1.64 1.33 1srmA20 LEU 13 HD13 0.07 0.03 -0.19 -0.04 0.93 0.80 1srmA20 LEU 13 HD23 -0.25 -0.01 -0.06 -0.04 0.89 0.53 1srmA20 TYR 14 H 0.14 0.26 -0.08 -0.55 8.29 8.06 1srmA20 TYR 14 HA -0.05 0.24 0.86 -0.75 4.56 4.85 1srmA20 TYR 14 HB2 -1.04 -0.05 -0.03 -0.04 3.06 1.89 1srmA20 TYR 14 HB3 -0.27 -0.09 0.11 -0.04 2.98 2.69 1srmA20 TYR 14 HD2 -0.39 -0.04 0.02 -0.04 7.15 6.69 1srmA20 TYR 14 HE2 -0.13 0.04 -0.03 -0.04 6.85 6.68 1srmA20 ASP 15 H 0.18 0.16 0.04 -0.55 8.40 8.23 1srmA20 ASP 15 HA 0.08 0.20 0.77 -0.75 4.63 4.93 1srmA20 ASP 15 HB2 0.06 -0.14 0.16 -0.04 2.71 2.74 1srmA20 ASP 15 HB3 0.06 -0.04 0.20 -0.04 2.70 2.88 1srmA20 TYR 16 H -0.03 0.24 -0.39 -0.55 8.29 7.56 1srmA20 TYR 16 HA -0.40 -0.06 0.28 -0.75 4.56 3.63 1srmA20 TYR 16 HB2 -0.38 -0.02 0.06 -0.04 3.06 2.68 1srmA20 TYR 16 HB3 -2.52 -0.09 0.10 -0.04 2.98 0.43 1srmA20 TYR 16 HD2 -0.44 -0.04 0.00 -0.04 7.15 6.63 1srmA20 TYR 16 HE2 0.02 0.04 -0.21 -0.04 6.85 6.66 1srmA20 GLU 17 H -0.48 0.06 0.10 -0.55 8.60 7.73 1srmA20 GLU 17 HA -0.46 0.17 0.96 -0.75 4.29 4.20 1srmA20 GLU 17 HB2 -0.20 0.07 0.10 -0.04 2.09 2.01 1srmA20 GLU 17 HB3 -0.17 0.06 0.08 -0.04 1.99 1.92 1srmA20 GLU 17 HG2 -0.10 -0.01 0.07 -0.04 2.34 2.26 1srmA20 GLU 17 HG3 -0.27 -0.09 0.22 -0.04 2.34 2.16 1srmA20 SER 18 H -0.79 0.15 -0.07 -0.55 8.46 7.21 1srmA20 SER 18 HA -0.29 -0.04 0.30 -0.75 4.49 3.70 1srmA20 SER 18 HB2 -0.06 0.05 -0.02 -0.04 3.95 3.88 1srmA20 SER 18 HB3 0.05 -0.07 -0.19 -0.04 3.93 3.69 1srmA20 ARG 19 H -0.01 -0.05 0.21 -0.55 8.46 8.06 1srmA20 ARG 19 HA -0.07 0.25 0.87 -0.75 4.34 4.64 1srmA20 ARG 19 HB2 -0.02 -0.06 0.03 -0.04 1.90 1.81 1srmA20 ARG 19 HB3 -0.03 0.02 0.10 -0.04 1.80 1.85 1srmA20 ARG 19 HG2 -0.03 0.18 -0.12 -0.04 1.67 1.66 1srmA20 ARG 19 HG3 0.03 -0.09 0.10 -0.04 1.67 1.67 1srmA20 ARG 19 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 1srmA20 ARG 19 HD3 0.03 -0.01 0.00 -0.04 3.22 3.21 1srmA20 THR 20 H -0.01 -0.11 0.16 -0.55 8.28 7.77 1srmA20 THR 20 HA -0.02 0.27 0.83 -0.75 4.39 4.71 1srmA20 THR 20 HB -0.01 0.08 0.07 -0.04 4.32 4.42 1srmA20 THR 20 HG23 0.01 0.03 0.04 -0.04 1.22 1.26 1srmA20 GLU 21 H -0.01 0.14 0.13 -0.55 8.60 8.31 1srmA20 GLU 21 HA -0.03 0.22 0.53 -0.75 4.29 4.26 1srmA20 GLU 21 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.10 1srmA20 GLU 21 HB3 -0.01 0.03 0.06 -0.04 1.99 2.02 1srmA20 GLU 21 HG2 -0.02 0.06 -0.03 -0.04 2.34 2.31 1srmA20 GLU 21 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.28 1srmA20 THR 22 H -0.01 -0.13 -0.41 -0.55 8.28 7.18 1srmA20 THR 22 HA -0.02 0.16 0.58 -0.75 4.39 4.36 1srmA20 THR 22 HB 0.03 -0.16 0.15 -0.04 4.32 4.31 1srmA20 THR 22 HG23 0.13 0.02 -0.08 -0.04 1.22 1.25 1srmA20 ASP 23 H -0.05 -0.06 0.02 -0.55 8.40 7.76 1srmA20 ASP 23 HA -0.59 -0.09 0.52 -0.75 4.63 3.72 1srmA20 ASP 23 HB2 0.17 -0.06 0.06 -0.04 2.71 2.84 1srmA20 ASP 23 HB3 0.11 0.19 0.13 -0.04 2.70 3.09 1srmA20 LEU 24 H -0.09 -0.07 0.32 -0.55 8.37 7.97 1srmA20 LEU 24 HA -0.00 0.16 0.64 -0.75 4.35 4.39 1srmA20 LEU 24 HB2 0.08 -0.07 -0.14 -0.04 1.64 1.48 1srmA20 LEU 24 HB3 0.03 0.01 -0.01 -0.04 1.64 1.63 1srmA20 LEU 24 HG -0.08 0.03 0.24 -0.04 1.64 1.78 1srmA20 LEU 24 HD13 0.01 -0.07 -0.36 -0.04 0.93 0.47 1srmA20 LEU 24 HD23 -0.03 0.06 -0.03 -0.04 0.89 0.85 1srmA20 SER 25 H -0.02 0.15 0.13 -0.55 8.46 8.17 1srmA20 SER 25 HA -0.11 0.07 0.67 -0.75 4.49 4.37 1srmA20 SER 25 HB2 -0.16 0.02 0.04 -0.04 3.95 3.82 1srmA20 SER 25 HB3 -0.42 0.13 0.31 -0.04 3.93 3.92 1srmA20 PHE 26 H -0.63 0.13 0.11 -0.55 8.34 7.40 1srmA20 PHE 26 HA 0.06 0.17 0.83 -0.75 4.62 4.93 1srmA20 PHE 26 HB2 0.07 -0.04 0.11 -0.04 3.15 3.25 1srmA20 PHE 26 HB3 0.08 0.01 -0.11 -0.04 3.06 3.00 1srmA20 PHE 26 HD2 0.14 0.12 -0.21 -0.04 7.28 7.29 1srmA20 PHE 26 HE2 0.01 0.08 -0.03 -0.04 7.38 7.39 1srmA20 PHE 26 HZ 0.09 -0.08 -0.07 -0.04 7.32 7.22 1srmA20 LYS 27 H 0.28 0.09 0.18 -0.55 8.42 8.42 1srmA20 LYS 27 HA 0.12 0.18 0.91 -0.75 4.32 4.78 1srmA20 LYS 27 HB2 0.09 -0.07 -0.06 -0.04 1.87 1.79 1srmA20 LYS 27 HB3 0.06 0.03 0.01 -0.04 1.79 1.85 1srmA20 LYS 27 HG2 0.04 0.03 -0.10 -0.04 1.46 1.38 1srmA20 LYS 27 HG3 0.04 0.17 -0.51 -0.04 1.46 1.12 1srmA20 LYS 27 HD2 0.06 0.12 -0.14 -0.04 1.69 1.69 1srmA20 LYS 27 HD3 0.10 -0.11 0.01 -0.04 1.68 1.64 1srmA20 LYS 27 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.92 1srmA20 LYS 27 HE3 0.03 0.03 -0.06 -0.04 2.99 2.95 1srmA20 LYS 28 H 0.10 0.09 -0.08 -0.55 8.42 7.97 1srmA20 LYS 28 HA 0.09 0.36 0.51 -0.75 4.32 4.52 1srmA20 LYS 28 HB2 -0.01 0.03 -0.11 -0.04 1.87 1.75 1srmA20 LYS 28 HB3 0.01 -0.14 0.17 -0.04 1.79 1.79 1srmA20 LYS 28 HG2 -0.03 -0.01 -0.16 -0.04 1.46 1.22 1srmA20 LYS 28 HG3 -0.12 0.19 0.07 -0.04 1.46 1.56 1srmA20 LYS 28 HD2 -0.01 -0.09 0.14 -0.04 1.69 1.70 1srmA20 LYS 28 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.55 1srmA20 LYS 28 HE2 -0.04 -0.05 0.03 -0.04 2.99 2.89 1srmA20 LYS 28 HE3 -0.09 0.12 0.07 -0.04 2.99 3.04 1srmA20 GLY 29 H 0.07 0.29 0.38 -0.55 8.43 8.62 1srmA20 GLY 29 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 1srmA20 GLY 29 HA3 0.03 0.09 0.51 -0.51 4.01 4.13 1srmA20 GLU 30 H 0.08 0.29 0.15 -0.55 8.60 8.57 1srmA20 GLU 30 HA 0.03 0.08 0.56 -0.75 4.29 4.20 1srmA20 GLU 30 HB2 0.08 -0.02 0.13 -0.04 2.09 2.24 1srmA20 GLU 30 HB3 0.10 -0.01 0.10 -0.04 1.99 2.13 1srmA20 GLU 30 HG2 0.02 0.08 0.06 -0.04 2.34 2.46 1srmA20 GLU 30 HG3 0.04 -0.01 0.10 -0.04 2.34 2.43 1srmA20 ARG 31 H 0.01 0.07 0.20 -0.55 8.46 8.19 1srmA20 ARG 31 HA 0.01 0.20 0.71 -0.75 4.34 4.51 1srmA20 ARG 31 HB2 0.01 -0.08 0.21 -0.04 1.90 1.99 1srmA20 ARG 31 HB3 0.01 -0.01 -0.01 -0.04 1.80 1.75 1srmA20 ARG 31 HG2 0.02 0.07 0.04 -0.04 1.67 1.75 1srmA20 ARG 31 HG3 0.01 0.08 -0.04 -0.04 1.67 1.67 1srmA20 ARG 31 HD2 0.01 -0.07 0.05 -0.04 3.22 3.16 1srmA20 ARG 31 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 1srmA20 LEU 32 H 0.00 0.29 0.11 -0.55 8.37 8.22 1srmA20 LEU 32 HA -0.03 0.14 0.80 -0.75 4.35 4.51 1srmA20 LEU 32 HB2 -0.13 -0.01 -0.04 -0.04 1.64 1.42 1srmA20 LEU 32 HB3 -0.11 0.01 -0.19 -0.04 1.64 1.31 1srmA20 LEU 32 HG -0.06 0.10 -0.44 -0.04 1.64 1.20 1srmA20 LEU 32 HD13 -0.29 0.00 -0.20 -0.04 0.93 0.40 1srmA20 LEU 32 HD23 -0.25 -0.00 -0.16 -0.04 0.89 0.43 1srmA20 GLN 33 H 0.03 0.42 0.09 -0.55 8.47 8.46 1srmA20 GLN 33 HA 0.04 0.10 0.81 -0.75 4.36 4.56 1srmA20 GLN 33 HB2 0.09 -0.08 0.09 -0.04 2.15 2.20 1srmA20 GLN 33 HB3 0.15 0.05 0.24 -0.04 2.02 2.43 1srmA20 GLN 33 HG2 0.07 -0.04 0.01 -0.04 2.40 2.40 1srmA20 GLN 33 HG3 0.04 0.28 -0.13 -0.04 2.39 2.54 1srmA20 GLN 33 HE21 0.04 0.03 0.08 -0.04 6.97 7.08 1srmA20 GLN 33 HE22 0.07 0.06 0.06 -0.04 7.69 7.84 1srmA20 ILE 34 H -0.07 0.15 0.15 -0.55 8.25 7.93 1srmA20 ILE 34 HA -0.04 0.00 0.29 -0.75 4.18 3.68 1srmA20 ILE 34 HB -0.25 0.02 -0.04 -0.04 1.89 1.58 1srmA20 ILE 34 HG12 -0.49 0.01 0.09 -0.04 1.49 1.06 1srmA20 ILE 34 HG13 -1.55 0.04 -0.03 -0.04 1.21 -0.37 1srmA20 ILE 34 HG23 -0.22 -0.06 -0.04 -0.04 0.93 0.57 1srmA20 ILE 34 HD13 -0.20 0.01 -0.14 -0.04 0.88 0.51 1srmA20 VAL 35 H 0.01 0.16 0.30 -0.55 8.24 8.16 1srmA20 VAL 35 HA -0.01 0.19 0.97 -0.75 4.13 4.52 1srmA20 VAL 35 HB 0.05 0.03 0.24 -0.04 2.12 2.40 1srmA20 VAL 35 HG13 0.01 -0.04 -0.07 -0.04 0.97 0.83 1srmA20 VAL 35 HG23 0.06 -0.00 -0.13 -0.04 0.95 0.84 1srmA20 ASN 36 H 0.01 0.09 0.31 -0.55 8.53 8.39 1srmA20 ASN 36 HA -0.08 0.19 0.65 -0.75 4.76 4.77 1srmA20 ASN 36 HB2 -0.00 -0.03 -0.10 -0.04 2.88 2.71 1srmA20 ASN 36 HB3 -0.01 -0.03 0.04 -0.04 2.79 2.75 1srmA20 ASN 36 HD21 -0.02 0.02 -0.21 -0.04 7.03 6.79 1srmA20 ASN 36 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.67 1srmA20 ASN 37 H -0.08 0.12 0.09 -0.55 8.53 8.11 1srmA20 ASN 37 HA -0.08 -0.06 0.37 -0.75 4.76 4.24 1srmA20 ASN 37 HB2 0.23 0.20 0.27 -0.04 2.88 3.53 1srmA20 ASN 37 HB3 0.35 -0.06 -0.08 -0.04 2.79 2.95 1srmA20 ASN 37 HD21 0.17 -0.04 -0.08 -0.04 7.03 7.04 1srmA20 ASN 37 HD22 0.09 0.04 -0.06 -0.04 7.74 7.77 1srmA20 THR 38 H -0.23 0.02 0.10 -0.55 8.28 7.62 1srmA20 THR 38 HA -0.79 0.21 0.62 -0.75 4.39 3.68 1srmA20 THR 38 HB -0.23 0.03 -0.00 -0.04 4.32 4.07 1srmA20 THR 38 HG23 -0.12 -0.03 0.06 -0.04 1.22 1.08 1srmA20 GLU 39 H -0.13 -0.13 -0.02 -0.55 8.60 7.76 1srmA20 GLU 39 HA 0.03 0.11 0.33 -0.75 4.29 4.00 1srmA20 GLU 39 HB2 0.11 -0.04 -0.04 -0.04 2.09 2.07 1srmA20 GLU 39 HB3 0.11 -0.05 0.13 -0.04 1.99 2.14 1srmA20 GLU 39 HG2 0.03 0.06 0.04 -0.04 2.34 2.43 1srmA20 GLU 39 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.29 1srmA20 GLY 40 H 0.19 0.11 0.08 -0.55 8.43 8.27 1srmA20 GLY 40 HA2 0.59 0.21 0.85 -0.51 4.01 5.15 1srmA20 GLY 40 HA3 0.21 0.05 0.38 -0.51 4.01 4.14 1srmA20 ASP 41 H 0.15 0.25 -0.10 -0.55 8.40 8.15 1srmA20 ASP 41 HA 0.05 0.13 0.54 -0.75 4.63 4.60 1srmA20 ASP 41 HB2 0.36 -0.06 -0.10 -0.04 2.71 2.87 1srmA20 ASP 41 HB3 0.35 0.03 0.07 -0.04 2.70 3.11 1srmA20 TRP 42 H 0.32 0.17 -0.07 -0.55 7.97 7.84 1srmA20 TRP 42 HA -0.32 0.22 0.76 -0.75 4.62 4.53 1srmA20 TRP 42 HB2 -0.03 -0.03 0.08 -0.04 3.23 3.21 1srmA20 TRP 42 HB3 -0.05 0.03 -0.06 -0.04 3.23 3.11 1srmA20 TRP 42 HD1 -0.03 -0.10 -0.32 -0.04 7.22 6.73 1srmA20 TRP 42 HE1 -0.04 0.02 -0.08 -0.04 10.20 10.06 1srmA20 TRP 42 HE3 -0.07 0.04 -0.22 -0.04 7.59 7.30 1srmA20 TRP 42 HZ2 -0.04 0.02 -0.02 -0.04 7.44 7.35 1srmA20 TRP 42 HZ3 -0.07 0.04 -0.06 -0.04 7.13 7.00 1srmA20 TRP 42 HH2 -0.01 0.02 -0.02 -0.04 7.19 7.14 1srmA20 TRP 43 H -0.75 0.24 -0.02 -0.55 7.97 6.89 1srmA20 TRP 43 HA 0.00 0.03 0.55 -0.75 4.62 4.45 1srmA20 TRP 43 HB2 -0.12 -0.08 0.01 -0.04 3.23 3.00 1srmA20 TRP 43 HB3 -0.09 0.39 0.30 -0.04 3.23 3.79 1srmA20 TRP 43 HD1 0.00 -0.21 -0.30 -0.04 7.22 6.66 1srmA20 TRP 43 HE1 -0.02 -0.22 -0.37 -0.04 10.20 9.55 1srmA20 TRP 43 HE3 -0.29 -0.09 -0.04 -0.04 7.59 7.13 1srmA20 TRP 43 HZ2 -0.01 -0.03 0.11 -0.04 7.44 7.47 1srmA20 TRP 43 HZ3 -0.19 -0.08 -0.10 -0.04 7.13 6.72 1srmA20 TRP 43 HH2 0.10 -0.01 -0.02 -0.04 7.19 7.22 1srmA20 LEU 44 H 0.17 0.10 0.22 -0.55 8.37 8.32 1srmA20 LEU 44 HA 0.27 0.09 0.78 -0.75 4.35 4.74 1srmA20 LEU 44 HB2 0.02 0.02 0.00 -0.04 1.64 1.65 1srmA20 LEU 44 HB3 0.08 -0.07 0.14 -0.04 1.64 1.75 1srmA20 LEU 44 HG 0.29 0.07 -0.22 -0.04 1.64 1.74 1srmA20 LEU 44 HD13 0.17 -0.00 -0.12 -0.04 0.93 0.93 1srmA20 LEU 44 HD23 0.12 -0.01 -0.26 -0.04 0.89 0.70 1srmA20 ALA 45 H 0.17 0.43 0.19 -0.55 8.40 8.65 1srmA20 ALA 45 HA 0.07 0.35 0.91 -0.75 4.34 4.91 1srmA20 ALA 45 HB3 -0.00 -0.02 -0.19 -0.04 1.41 1.16 1srmA20 HIS 46 H 0.14 0.61 0.21 -0.55 8.41 8.83 1srmA20 HIS 46 HA 0.05 0.35 1.05 -0.75 4.63 5.32 1srmA20 HIS 46 HB2 0.05 -0.00 -0.06 -0.04 3.26 3.20 1srmA20 HIS 46 HB3 0.03 0.03 0.03 -0.04 3.20 3.25 1srmA20 HIS 46 HD2 0.03 0.05 -0.13 -0.04 6.97 6.88 1srmA20 HIS 46 HE1 0.02 -0.09 -0.12 -0.04 7.75 7.52 1srmA20 SER 47 H -0.34 0.48 0.20 -0.55 8.46 8.24 1srmA20 SER 47 HA -0.14 0.16 0.66 -0.75 4.49 4.41 1srmA20 SER 47 HB2 -0.19 -0.46 0.29 -0.04 3.95 3.54 1srmA20 SER 47 HB3 -0.10 -0.05 0.18 -0.04 3.93 3.92 1srmA20 LEU 48 H -0.06 0.18 0.20 -0.55 8.37 8.14 1srmA20 LEU 48 HA 0.17 0.19 0.49 -0.75 4.35 4.45 1srmA20 LEU 48 HB2 0.03 -0.03 0.03 -0.04 1.64 1.63 1srmA20 LEU 48 HB3 0.07 0.05 0.10 -0.04 1.64 1.82 1srmA20 LEU 48 HG 0.04 -0.07 0.08 -0.04 1.64 1.66 1srmA20 LEU 48 HD13 0.05 0.01 -0.01 -0.04 0.93 0.93 1srmA20 LEU 48 HD23 0.20 0.02 -0.08 -0.04 0.89 0.99 1srmA20 THR 49 H -0.05 -0.10 -0.19 -0.55 8.28 7.39 1srmA20 THR 49 HA 0.01 0.19 0.57 -0.75 4.39 4.41 1srmA20 THR 49 HB -0.01 -0.05 0.15 -0.04 4.32 4.37 1srmA20 THR 49 HG23 0.01 0.03 0.03 -0.04 1.22 1.24 1srmA20 THR 50 H -0.03 -0.02 0.07 -0.55 8.28 7.75 1srmA20 THR 50 HA 0.01 0.18 0.54 -0.75 4.39 4.36 1srmA20 THR 50 HB -0.00 0.05 -0.07 -0.04 4.32 4.25 1srmA20 THR 50 HG23 0.00 0.02 0.01 -0.04 1.22 1.22 1srmA20 GLY 51 H -0.11 -0.22 -0.02 -0.55 8.43 7.54 1srmA20 GLY 51 HA2 -0.38 0.37 0.30 -0.51 4.01 3.78 1srmA20 GLY 51 HA3 0.10 0.23 0.83 -0.51 4.01 4.66 1srmA20 GLN 52 H -0.10 -0.17 0.18 -0.55 8.47 7.83 1srmA20 GLN 52 HA 0.02 0.15 0.51 -0.75 4.36 4.29 1srmA20 GLN 52 HB2 -0.02 -0.12 0.15 -0.04 2.15 2.11 1srmA20 GLN 52 HB3 0.01 0.07 -0.09 -0.04 2.02 1.97 1srmA20 GLN 52 HG2 0.01 0.07 0.04 -0.04 2.40 2.48 1srmA20 GLN 52 HG3 0.01 0.01 -0.03 -0.04 2.39 2.33 1srmA20 GLN 52 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 1srmA20 GLN 52 HE22 0.01 0.03 -0.01 -0.04 7.69 7.67 1srmA20 THR 53 H 0.04 0.18 0.16 -0.55 8.28 8.12 1srmA20 THR 53 HA 0.11 0.25 0.98 -0.75 4.39 4.98 1srmA20 THR 53 HB 0.09 -0.01 0.18 -0.04 4.32 4.54 1srmA20 THR 53 HG23 0.25 -0.01 -0.16 -0.04 1.22 1.26 1srmA20 GLY 54 H 0.09 0.62 0.21 -0.55 8.43 8.80 1srmA20 GLY 54 HA2 -0.25 0.03 0.98 -0.51 4.01 4.26 1srmA20 GLY 54 HA3 0.05 0.09 0.31 -0.51 4.01 3.95 1srmA20 TYR 55 H -0.69 0.05 0.15 -0.55 8.29 7.26 1srmA20 TYR 55 HA 0.08 0.06 0.71 -0.75 4.56 4.66 1srmA20 TYR 55 HB2 0.19 -0.05 0.02 -0.04 3.06 3.18 1srmA20 TYR 55 HB3 0.16 0.13 -0.14 -0.04 2.98 3.09 1srmA20 TYR 55 HD2 0.08 -0.02 -0.13 -0.04 7.15 7.04 1srmA20 TYR 55 HE2 0.05 0.00 -0.11 -0.04 6.85 6.75 1srmA20 ILE 56 H 0.05 0.43 0.29 -0.55 8.25 8.48 1srmA20 ILE 56 HA -0.42 0.17 0.89 -0.75 4.18 4.05 1srmA20 ILE 56 HB 0.02 -0.04 0.00 -0.04 1.89 1.83 1srmA20 ILE 56 HG12 -0.42 0.17 -0.25 -0.04 1.49 0.95 1srmA20 ILE 56 HG13 -0.27 -0.05 -0.10 -0.04 1.21 0.74 1srmA20 ILE 56 HG23 -0.04 0.01 -0.11 -0.04 0.93 0.74 1srmA20 ILE 56 HD13 -0.02 0.02 0.02 -0.04 0.88 0.86 1srmA20 PRO 57 HA -1.81 0.19 0.50 -0.51 4.44 2.81 1srmA20 PRO 57 HB2 -0.70 -0.19 0.03 -0.04 2.28 1.38 1srmA20 PRO 57 HB3 -1.80 0.10 0.13 -0.04 2.02 0.40 1srmA20 PRO 57 HG2 -0.60 -0.01 0.03 -0.04 2.03 1.41 1srmA20 PRO 57 HG3 -0.62 0.09 0.04 -0.04 2.03 1.50 1srmA20 PRO 57 HD2 -0.59 0.06 0.19 -0.04 3.68 3.31 1srmA20 PRO 57 HD3 -1.42 0.29 0.20 -0.04 3.65 2.68 1srmA20 SER 58 H -1.01 0.42 0.26 -0.55 8.46 7.58 1srmA20 SER 58 HA -1.19 0.19 0.64 -0.75 4.49 3.37 1srmA20 SER 58 HB2 -0.49 0.05 0.23 -0.04 3.95 3.70 1srmA20 SER 58 HB3 -0.55 0.15 0.13 -0.04 3.93 3.62 1srmA20 ASN 59 H -0.35 -0.01 -0.67 -0.55 8.53 6.95 1srmA20 ASN 59 HA -0.00 0.29 0.87 -0.75 4.76 5.16 1srmA20 ASN 59 HB2 -0.10 -0.04 -0.13 -0.04 2.88 2.58 1srmA20 ASN 59 HB3 0.08 -0.02 -0.05 -0.04 2.79 2.76 1srmA20 ASN 59 HD21 0.00 0.08 0.05 -0.04 7.03 7.11 1srmA20 ASN 59 HD22 0.02 -0.01 0.05 -0.04 7.74 7.76 1srmA20 TYR 60 H 0.01 0.15 -0.08 -0.55 8.29 7.83 1srmA20 TYR 60 HA 0.36 0.23 0.88 -0.75 4.56 5.29 1srmA20 TYR 60 HB2 0.08 0.01 0.02 -0.04 3.06 3.13 1srmA20 TYR 60 HB3 0.47 -0.03 0.06 -0.04 2.98 3.44 1srmA20 TYR 60 HD2 0.04 -0.12 -0.53 -0.04 7.15 6.50 1srmA20 TYR 60 HE2 -0.08 0.05 -0.20 -0.04 6.85 6.57 1srmA20 VAL 61 H 0.02 0.10 -0.03 -0.55 8.24 7.78 1srmA20 VAL 61 HA 0.06 0.11 1.05 -0.75 4.13 4.59 1srmA20 VAL 61 HB -0.13 -0.02 -0.13 -0.04 2.12 1.80 1srmA20 VAL 61 HG13 -0.20 -0.02 -0.07 -0.04 0.97 0.64 1srmA20 VAL 61 HG23 0.26 0.03 -0.09 -0.04 0.95 1.11 1srmA20 ALA 62 H 0.19 0.23 0.27 -0.55 8.40 8.55 1srmA20 ALA 62 HA 0.23 0.12 0.65 -0.75 4.34 4.59 1srmA20 ALA 62 HB3 0.02 0.03 -0.06 -0.04 1.41 1.36 1srmA20 PRO 63 HA -2.18 0.02 0.43 -0.51 4.44 2.19 1srmA20 PRO 63 HB2 -0.34 0.01 -0.03 -0.04 2.28 1.88 1srmA20 PRO 63 HB3 -0.76 0.02 0.09 -0.04 2.02 1.33 1srmA20 PRO 63 HG2 -0.07 0.01 0.09 -0.04 2.03 2.02 1srmA20 PRO 63 HG3 0.04 0.05 0.08 -0.04 2.03 2.16 1srmA20 PRO 63 HD2 0.02 0.11 0.23 -0.04 3.68 4.01 1srmA20 PRO 63 HD3 0.29 0.14 0.17 -0.04 3.65 4.21 1srmA20 SER 64 H -0.52 0.31 0.22 -0.55 8.46 7.93 1srmA20 SER 64 HA -0.13 0.13 0.25 -0.75 4.49 3.98 1srmA20 SER 64 HB2 -0.10 -0.02 0.05 -0.04 3.95 3.84 1srmA20 SER 64 HB3 -0.17 -0.07 -0.24 -0.04 3.93 3.41