============================================================================= 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 13.300 11.257 -6.764 -99.200 -91.000 TYR 6 0.840 6.780 -1.185 -2.697 -99.200 -91.000 TYR 8 0.840 16.849 -4.513 -5.093 -99.200 -91.000 PHE 18 1.000 16.164 0.868 -2.453 -99.200 -91.000 TRP 34 1.040 15.403 -1.999 -13.065 -99.200 -91.000 TRP6 34 1.020 15.426 -3.219 -11.086 -99.200 -91.000 TRP 35 1.040 14.985 5.539 -12.311 -99.200 -91.000 TRP6 35 1.020 13.451 6.758 -11.056 -99.200 -91.000 HIS 38 0.900 26.010 9.392 -1.981 -99.200 -91.000 TYR 47 0.840 22.254 0.845 -10.737 -99.200 -91.000 TYR 52 0.840 10.835 -2.546 -5.433 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1srmA12 THR 9 HA 0.12 -0.02 0.22 -0.75 4.39 3.96 1srmA12 THR 9 HB 0.10 -0.04 0.21 -0.04 4.32 4.54 1srmA12 THR 9 HG23 0.06 0.00 0.05 -0.04 1.22 1.29 1srmA12 PHE 10 H 0.32 0.21 0.20 -0.55 8.34 8.51 1srmA12 PHE 10 HA 0.05 0.02 0.79 -0.75 4.62 4.72 1srmA12 PHE 10 HB2 0.07 0.02 0.06 -0.04 3.15 3.26 1srmA12 PHE 10 HB3 0.09 -0.11 0.00 -0.04 3.06 3.00 1srmA12 PHE 10 HD2 0.16 -0.02 -0.32 -0.04 7.28 7.06 1srmA12 PHE 10 HE2 0.17 0.03 -0.07 -0.04 7.38 7.47 1srmA12 PHE 10 HZ -0.03 0.01 -0.04 -0.04 7.32 7.22 1srmA12 VAL 11 H 0.13 0.29 0.18 -0.55 8.24 8.30 1srmA12 VAL 11 HA 0.10 0.16 0.90 -0.75 4.13 4.53 1srmA12 VAL 11 HB 0.01 0.10 0.11 -0.04 2.12 2.31 1srmA12 VAL 11 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.76 1srmA12 VAL 11 HG23 0.02 -0.02 -0.24 -0.04 0.95 0.67 1srmA12 ALA 12 H 0.14 0.22 0.12 -0.55 8.40 8.34 1srmA12 ALA 12 HA 0.26 0.07 0.59 -0.75 4.34 4.51 1srmA12 ALA 12 HB3 0.38 0.00 0.13 -0.04 1.41 1.88 1srmA12 LEU 13 H 0.14 0.21 0.10 -0.55 8.37 8.28 1srmA12 LEU 13 HA -0.11 0.03 0.30 -0.75 4.35 3.83 1srmA12 LEU 13 HB2 0.13 -0.13 -0.46 -0.04 1.64 1.14 1srmA12 LEU 13 HB3 -0.07 0.00 -0.18 -0.04 1.64 1.35 1srmA12 LEU 13 HG 0.01 0.05 -0.17 -0.04 1.64 1.48 1srmA12 LEU 13 HD13 0.04 0.02 -0.15 -0.04 0.93 0.80 1srmA12 LEU 13 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.68 1srmA12 TYR 14 H 0.23 0.29 -0.18 -0.55 8.29 8.08 1srmA12 TYR 14 HA -0.06 0.23 0.80 -0.75 4.56 4.78 1srmA12 TYR 14 HB2 -0.17 -0.04 0.02 -0.04 3.06 2.83 1srmA12 TYR 14 HB3 -0.06 -0.15 0.09 -0.04 2.98 2.81 1srmA12 TYR 14 HD2 -0.24 -0.10 -0.05 -0.04 7.15 6.71 1srmA12 TYR 14 HE2 -0.17 -0.02 -0.04 -0.04 6.85 6.58 1srmA12 ASP 15 H 0.17 0.17 -0.00 -0.55 8.40 8.19 1srmA12 ASP 15 HA -0.24 0.18 0.67 -0.75 4.63 4.49 1srmA12 ASP 15 HB2 -0.07 0.21 0.29 -0.04 2.71 3.10 1srmA12 ASP 15 HB3 -0.02 -0.17 0.06 -0.04 2.70 2.53 1srmA12 TYR 16 H -0.30 0.11 -0.28 -0.55 8.29 7.27 1srmA12 TYR 16 HA -0.14 -0.04 0.33 -0.75 4.56 3.96 1srmA12 TYR 16 HB2 -0.61 -0.02 0.07 -0.04 3.06 2.46 1srmA12 TYR 16 HB3 -0.79 -0.01 0.10 -0.04 2.98 2.24 1srmA12 TYR 16 HD2 0.07 0.03 -0.01 -0.04 7.15 7.19 1srmA12 TYR 16 HE2 0.11 0.02 -0.12 -0.04 6.85 6.81 1srmA12 GLU 17 H -0.30 0.07 0.14 -0.55 8.60 7.96 1srmA12 GLU 17 HA -0.33 0.13 0.92 -0.75 4.29 4.25 1srmA12 GLU 17 HB2 -0.15 0.04 0.15 -0.04 2.09 2.09 1srmA12 GLU 17 HB3 -0.13 0.06 0.12 -0.04 1.99 2.00 1srmA12 GLU 17 HG2 -0.07 -0.02 0.11 -0.04 2.34 2.33 1srmA12 GLU 17 HG3 -0.18 -0.10 0.23 -0.04 2.34 2.25 1srmA12 SER 18 H -0.66 0.18 -0.13 -0.55 8.46 7.31 1srmA12 SER 18 HA -0.36 -0.03 0.26 -0.75 4.49 3.60 1srmA12 SER 18 HB2 0.25 -0.06 -0.09 -0.04 3.95 4.01 1srmA12 SER 18 HB3 -0.05 -0.08 -0.27 -0.04 3.93 3.48 1srmA12 ARG 19 H 0.00 -0.08 0.20 -0.55 8.46 8.03 1srmA12 ARG 19 HA -0.04 0.25 0.90 -0.75 4.34 4.70 1srmA12 ARG 19 HB2 -0.01 -0.08 0.03 -0.04 1.90 1.80 1srmA12 ARG 19 HB3 -0.02 0.01 0.09 -0.04 1.80 1.84 1srmA12 ARG 19 HG2 -0.01 -0.00 -0.04 -0.04 1.67 1.57 1srmA12 ARG 19 HG3 -0.05 0.26 -0.54 -0.04 1.67 1.29 1srmA12 ARG 19 HD2 0.05 0.05 -0.04 -0.04 3.22 3.24 1srmA12 ARG 19 HD3 0.04 -0.13 0.07 -0.04 3.22 3.15 1srmA12 THR 20 H 0.01 -0.10 0.19 -0.55 8.28 7.83 1srmA12 THR 20 HA -0.00 0.30 0.87 -0.75 4.39 4.80 1srmA12 THR 20 HB -0.01 -0.21 0.14 -0.04 4.32 4.20 1srmA12 THR 20 HG23 -0.01 0.05 0.11 -0.04 1.22 1.32 1srmA12 GLU 21 H -0.00 0.17 0.15 -0.55 8.60 8.37 1srmA12 GLU 21 HA 0.02 0.18 0.44 -0.75 4.29 4.18 1srmA12 GLU 21 HB2 0.01 0.04 0.03 -0.04 2.09 2.13 1srmA12 GLU 21 HB3 0.01 0.03 0.07 -0.04 1.99 2.06 1srmA12 GLU 21 HG2 -0.01 -0.05 0.12 -0.04 2.34 2.37 1srmA12 GLU 21 HG3 -0.01 0.03 -0.12 -0.04 2.34 2.19 1srmA12 THR 22 H -0.02 -0.01 -0.17 -0.55 8.28 7.53 1srmA12 THR 22 HA -0.08 0.04 0.31 -0.75 4.39 3.90 1srmA12 THR 22 HB -0.08 -0.00 0.09 -0.04 4.32 4.29 1srmA12 THR 22 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.11 1srmA12 ASP 23 H 0.05 0.14 -0.74 -0.55 8.40 7.31 1srmA12 ASP 23 HA 0.17 -0.02 0.67 -0.75 4.63 4.70 1srmA12 ASP 23 HB2 0.41 -0.06 -0.01 -0.04 2.71 3.00 1srmA12 ASP 23 HB3 0.37 0.11 0.14 -0.04 2.70 3.28 1srmA12 LEU 24 H 0.22 -0.11 0.14 -0.55 8.37 8.08 1srmA12 LEU 24 HA 0.11 0.14 0.58 -0.75 4.35 4.42 1srmA12 LEU 24 HB2 0.13 0.00 0.28 -0.04 1.64 2.02 1srmA12 LEU 24 HB3 0.13 0.05 0.03 -0.04 1.64 1.81 1srmA12 LEU 24 HG 0.06 -0.03 0.08 -0.04 1.64 1.71 1srmA12 LEU 24 HD13 0.08 -0.07 -0.07 -0.04 0.93 0.83 1srmA12 LEU 24 HD23 0.04 -0.04 0.04 -0.04 0.89 0.88 1srmA12 SER 25 H 0.10 0.13 0.16 -0.55 8.46 8.31 1srmA12 SER 25 HA 0.13 0.22 0.94 -0.75 4.49 5.02 1srmA12 SER 25 HB2 -0.04 0.05 0.02 -0.04 3.95 3.94 1srmA12 SER 25 HB3 -0.19 -0.10 0.29 -0.04 3.93 3.89 1srmA12 PHE 26 H -0.12 0.33 0.11 -0.55 8.34 8.11 1srmA12 PHE 26 HA 0.04 0.17 0.83 -0.75 4.62 4.91 1srmA12 PHE 26 HB2 0.07 -0.06 0.13 -0.04 3.15 3.25 1srmA12 PHE 26 HB3 0.07 -0.01 -0.16 -0.04 3.06 2.92 1srmA12 PHE 26 HD2 0.14 0.03 -0.15 -0.04 7.28 7.26 1srmA12 PHE 26 HE2 0.23 0.16 -0.06 -0.04 7.38 7.67 1srmA12 PHE 26 HZ 0.00 -0.07 -0.00 -0.04 7.32 7.21 1srmA12 LYS 27 H 0.25 0.16 0.18 -0.55 8.42 8.46 1srmA12 LYS 27 HA -0.04 0.10 0.81 -0.75 4.32 4.44 1srmA12 LYS 27 HB2 0.02 0.06 -0.24 -0.04 1.87 1.66 1srmA12 LYS 27 HB3 0.05 -0.05 -0.12 -0.04 1.79 1.63 1srmA12 LYS 27 HG2 0.01 0.14 -0.09 -0.04 1.46 1.49 1srmA12 LYS 27 HG3 -0.00 -0.08 0.11 -0.04 1.46 1.45 1srmA12 LYS 27 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.64 1srmA12 LYS 27 HD3 -0.00 0.02 -0.05 -0.04 1.68 1.61 1srmA12 LYS 27 HE2 0.01 0.04 -0.10 -0.04 2.99 2.91 1srmA12 LYS 27 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.91 1srmA12 LYS 28 H 0.01 0.08 -0.07 -0.55 8.42 7.88 1srmA12 LYS 28 HA 0.07 0.28 0.68 -0.75 4.32 4.60 1srmA12 LYS 28 HB2 -0.06 0.08 -0.37 -0.04 1.87 1.47 1srmA12 LYS 28 HB3 -0.04 -0.15 0.07 -0.04 1.79 1.63 1srmA12 LYS 28 HG2 -0.02 0.03 -0.17 -0.04 1.46 1.26 1srmA12 LYS 28 HG3 -0.11 0.05 -0.02 -0.04 1.46 1.33 1srmA12 LYS 28 HD2 -0.04 -0.08 0.05 -0.04 1.69 1.58 1srmA12 LYS 28 HD3 -0.02 -0.03 -0.28 -0.04 1.68 1.30 1srmA12 LYS 28 HE2 -0.06 0.01 -0.06 -0.04 2.99 2.84 1srmA12 LYS 28 HE3 -0.09 0.02 -0.01 -0.04 2.99 2.87 1srmA12 GLY 29 H 0.07 0.22 0.26 -0.55 8.43 8.44 1srmA12 GLY 29 HA2 0.03 0.01 0.29 -0.51 4.01 3.83 1srmA12 GLY 29 HA3 0.03 0.17 0.76 -0.51 4.01 4.46 1srmA12 GLU 30 H 0.09 0.23 -0.02 -0.55 8.60 8.36 1srmA12 GLU 30 HA 0.05 0.11 0.69 -0.75 4.29 4.39 1srmA12 GLU 30 HB2 0.12 -0.01 0.12 -0.04 2.09 2.28 1srmA12 GLU 30 HB3 0.09 0.07 -0.04 -0.04 1.99 2.06 1srmA12 GLU 30 HG2 0.05 0.01 0.05 -0.04 2.34 2.41 1srmA12 GLU 30 HG3 0.05 0.01 -0.10 -0.04 2.34 2.26 1srmA12 ARG 31 H 0.05 0.09 0.19 -0.55 8.46 8.23 1srmA12 ARG 31 HA 0.07 0.16 0.58 -0.75 4.34 4.40 1srmA12 ARG 31 HB2 0.04 -0.04 0.19 -0.04 1.90 2.05 1srmA12 ARG 31 HB3 0.05 0.00 -0.04 -0.04 1.80 1.77 1srmA12 ARG 31 HG2 0.06 0.07 0.08 -0.04 1.67 1.84 1srmA12 ARG 31 HG3 0.05 0.02 0.02 -0.04 1.67 1.72 1srmA12 ARG 31 HD2 0.04 -0.03 0.03 -0.04 3.22 3.22 1srmA12 ARG 31 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.21 1srmA12 LEU 32 H 0.07 0.26 0.20 -0.55 8.37 8.36 1srmA12 LEU 32 HA 0.01 0.15 0.82 -0.75 4.35 4.58 1srmA12 LEU 32 HB2 0.01 0.00 -0.06 -0.04 1.64 1.56 1srmA12 LEU 32 HB3 -0.08 -0.02 -0.22 -0.04 1.64 1.29 1srmA12 LEU 32 HG -0.04 0.06 -0.12 -0.04 1.64 1.50 1srmA12 LEU 32 HD13 0.03 0.01 -0.18 -0.04 0.93 0.75 1srmA12 LEU 32 HD23 -0.34 -0.02 -0.21 -0.04 0.89 0.28 1srmA12 GLN 33 H 0.02 0.35 0.07 -0.55 8.47 8.37 1srmA12 GLN 33 HA -0.01 0.18 0.82 -0.75 4.36 4.59 1srmA12 GLN 33 HB2 0.14 0.09 0.13 -0.04 2.15 2.47 1srmA12 GLN 33 HB3 0.08 -0.15 0.27 -0.04 2.02 2.18 1srmA12 GLN 33 HG2 -0.06 -0.01 -0.02 -0.04 2.40 2.27 1srmA12 GLN 33 HG3 -0.03 0.07 0.06 -0.04 2.39 2.45 1srmA12 GLN 33 HE21 -0.06 0.00 -0.00 -0.04 6.97 6.87 1srmA12 GLN 33 HE22 -0.03 -0.03 -0.01 -0.04 7.69 7.58 1srmA12 ILE 34 H -0.20 0.23 0.12 -0.55 8.25 7.85 1srmA12 ILE 34 HA -0.17 -0.01 0.35 -0.75 4.18 3.59 1srmA12 ILE 34 HB -0.64 0.03 0.08 -0.04 1.89 1.31 1srmA12 ILE 34 HG12 -0.71 -0.00 0.00 -0.04 1.49 0.74 1srmA12 ILE 34 HG13 -2.15 -0.00 -0.06 -0.04 1.21 -1.04 1srmA12 ILE 34 HG23 -0.39 -0.01 -0.19 -0.04 0.93 0.29 1srmA12 ILE 34 HD13 -0.02 -0.01 -0.14 -0.04 0.88 0.67 1srmA12 VAL 35 H -0.12 0.33 0.29 -0.55 8.24 8.18 1srmA12 VAL 35 HA -0.10 0.17 0.85 -0.75 4.13 4.29 1srmA12 VAL 35 HB -0.10 0.05 0.31 -0.04 2.12 2.34 1srmA12 VAL 35 HG13 -0.06 -0.01 -0.08 -0.04 0.97 0.78 1srmA12 VAL 35 HG23 -0.05 -0.01 -0.15 -0.04 0.95 0.70 1srmA12 ASN 36 H -0.11 0.09 0.23 -0.55 8.53 8.20 1srmA12 ASN 36 HA -0.18 0.25 0.80 -0.75 4.76 4.88 1srmA12 ASN 36 HB2 -0.09 -0.16 0.17 -0.04 2.88 2.76 1srmA12 ASN 36 HB3 -0.09 0.10 0.02 -0.04 2.79 2.78 1srmA12 ASN 36 HD21 -0.04 0.04 -0.04 -0.04 7.03 6.95 1srmA12 ASN 36 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.68 1srmA12 ASN 37 H -0.17 0.10 0.09 -0.55 8.53 8.00 1srmA12 ASN 37 HA -0.14 -0.06 0.40 -0.75 4.76 4.20 1srmA12 ASN 37 HB2 0.01 -0.08 -0.29 -0.04 2.88 2.47 1srmA12 ASN 37 HB3 -0.40 0.11 0.46 -0.04 2.79 2.92 1srmA12 ASN 37 HD21 0.37 -0.07 -0.09 -0.04 7.03 7.21 1srmA12 ASN 37 HD22 0.39 0.22 -0.27 -0.04 7.74 8.03 1srmA12 THR 38 H -0.23 0.05 0.13 -0.55 8.28 7.68 1srmA12 THR 38 HA -0.64 0.22 0.59 -0.75 4.39 3.81 1srmA12 THR 38 HB -0.20 0.01 0.03 -0.04 4.32 4.12 1srmA12 THR 38 HG23 -0.08 0.00 0.01 -0.04 1.22 1.11 1srmA12 GLU 39 H -0.06 -0.07 -0.01 -0.55 8.60 7.92 1srmA12 GLU 39 HA 0.09 0.07 0.47 -0.75 4.29 4.17 1srmA12 GLU 39 HB2 0.08 -0.09 0.10 -0.04 2.09 2.14 1srmA12 GLU 39 HB3 0.12 0.11 -0.11 -0.04 1.99 2.07 1srmA12 GLU 39 HG2 0.03 -0.03 -0.01 -0.04 2.34 2.29 1srmA12 GLU 39 HG3 0.04 -0.00 0.02 -0.04 2.34 2.36 1srmA12 GLY 40 H 0.22 0.13 0.17 -0.55 8.43 8.40 1srmA12 GLY 40 HA2 0.46 0.01 0.30 -0.51 4.01 4.27 1srmA12 GLY 40 HA3 0.16 0.03 0.35 -0.51 4.01 4.05 1srmA12 ASP 41 H 0.07 0.07 0.08 -0.55 8.40 8.07 1srmA12 ASP 41 HA 0.06 0.10 0.57 -0.75 4.63 4.60 1srmA12 ASP 41 HB2 0.39 -0.02 0.04 -0.04 2.71 3.07 1srmA12 ASP 41 HB3 0.40 -0.01 0.09 -0.04 2.70 3.14 1srmA12 TRP 42 H 0.41 0.23 -0.02 -0.55 7.97 8.03 1srmA12 TRP 42 HA -0.18 0.09 0.64 -0.75 4.62 4.42 1srmA12 TRP 42 HB2 0.13 -0.02 0.08 -0.04 3.23 3.39 1srmA12 TRP 42 HB3 0.16 0.04 -0.02 -0.04 3.23 3.37 1srmA12 TRP 42 HD1 0.02 -0.09 -0.35 -0.04 7.22 6.76 1srmA12 TRP 42 HE1 -0.04 -0.00 -0.06 -0.04 10.20 10.06 1srmA12 TRP 42 HE3 -0.09 0.04 -0.16 -0.04 7.59 7.33 1srmA12 TRP 42 HZ2 -0.11 0.00 -0.01 -0.04 7.44 7.28 1srmA12 TRP 42 HZ3 -0.64 0.05 -0.05 -0.04 7.13 6.45 1srmA12 TRP 42 HH2 -0.32 0.00 -0.02 -0.04 7.19 6.81 1srmA12 TRP 43 H -0.47 0.20 -0.01 -0.55 7.97 7.14 1srmA12 TRP 43 HA -0.10 0.04 0.60 -0.75 4.62 4.40 1srmA12 TRP 43 HB2 -0.16 -0.04 0.00 -0.04 3.23 2.99 1srmA12 TRP 43 HB3 -0.14 0.35 0.25 -0.04 3.23 3.65 1srmA12 TRP 43 HD1 0.01 -0.21 -0.29 -0.04 7.22 6.68 1srmA12 TRP 43 HE1 -0.01 0.23 -0.31 -0.04 10.20 10.07 1srmA12 TRP 43 HE3 -0.12 -0.05 -0.07 -0.04 7.59 7.31 1srmA12 TRP 43 HZ2 0.02 -0.05 -0.15 -0.04 7.44 7.23 1srmA12 TRP 43 HZ3 0.35 -0.06 -0.11 -0.04 7.13 7.26 1srmA12 TRP 43 HH2 0.14 0.01 -0.02 -0.04 7.19 7.27 1srmA12 LEU 44 H -0.12 0.11 0.24 -0.55 8.37 8.05 1srmA12 LEU 44 HA -0.80 0.11 0.71 -0.75 4.35 3.61 1srmA12 LEU 44 HB2 -0.67 0.03 0.08 -0.04 1.64 1.04 1srmA12 LEU 44 HB3 -0.20 -0.07 0.13 -0.04 1.64 1.47 1srmA12 LEU 44 HG -0.28 -0.07 0.03 -0.04 1.64 1.28 1srmA12 LEU 44 HD13 0.20 0.00 0.00 -0.04 0.93 1.10 1srmA12 LEU 44 HD23 -0.04 0.05 -0.18 -0.04 0.89 0.67 1srmA12 ALA 45 H -0.16 0.19 0.17 -0.55 8.40 8.06 1srmA12 ALA 45 HA -0.07 0.30 0.93 -0.75 4.34 4.74 1srmA12 ALA 45 HB3 -0.13 -0.02 -0.23 -0.04 1.41 0.99 1srmA12 HIS 46 H 0.04 0.45 0.21 -0.55 8.41 8.57 1srmA12 HIS 46 HA -0.01 0.25 1.01 -0.75 4.63 5.12 1srmA12 HIS 46 HB2 -0.02 -0.00 -0.09 -0.04 3.26 3.12 1srmA12 HIS 46 HB3 -0.03 0.02 0.08 -0.04 3.20 3.22 1srmA12 HIS 46 HD2 0.00 -0.00 -0.13 -0.04 6.97 6.79 1srmA12 HIS 46 HE1 0.00 -0.12 -0.03 -0.04 7.75 7.56 1srmA12 SER 47 H -0.26 0.38 0.12 -0.55 8.46 8.16 1srmA12 SER 47 HA -0.08 0.14 0.55 -0.75 4.49 4.35 1srmA12 SER 47 HB2 -0.14 -0.18 0.04 -0.04 3.95 3.63 1srmA12 SER 47 HB3 -0.05 0.03 0.12 -0.04 3.93 3.99 1srmA12 LEU 48 H -0.04 0.18 0.13 -0.55 8.37 8.10 1srmA12 LEU 48 HA 0.08 0.22 0.61 -0.75 4.35 4.51 1srmA12 LEU 48 HB2 0.02 -0.04 0.16 -0.04 1.64 1.74 1srmA12 LEU 48 HB3 0.04 0.02 0.22 -0.04 1.64 1.89 1srmA12 LEU 48 HG 0.05 0.01 -0.02 -0.04 1.64 1.64 1srmA12 LEU 48 HD13 0.04 -0.00 0.02 -0.04 0.93 0.95 1srmA12 LEU 48 HD23 0.14 0.03 -0.10 -0.04 0.89 0.93 1srmA12 THR 49 H -0.15 0.05 -0.83 -0.55 8.28 6.80 1srmA12 THR 49 HA -0.01 0.26 0.73 -0.75 4.39 4.62 1srmA12 THR 49 HB -0.04 -0.14 0.16 -0.04 4.32 4.26 1srmA12 THR 49 HG23 -0.00 0.05 0.09 -0.04 1.22 1.31 1srmA12 THR 50 H -0.01 0.13 0.12 -0.55 8.28 7.97 1srmA12 THR 50 HA 0.02 0.10 0.34 -0.75 4.39 4.10 1srmA12 THR 50 HB 0.01 -0.02 -0.06 -0.04 4.32 4.21 1srmA12 THR 50 HG23 0.02 0.02 0.04 -0.04 1.22 1.26 1srmA12 GLY 51 H -0.05 -0.25 -0.70 -0.55 8.43 6.89 1srmA12 GLY 51 HA2 0.07 0.13 0.19 -0.51 4.01 3.89 1srmA12 GLY 51 HA3 0.13 0.22 0.88 -0.51 4.01 4.73 1srmA12 GLN 52 H -0.10 -0.13 0.07 -0.55 8.47 7.76 1srmA12 GLN 52 HA 0.02 0.16 0.68 -0.75 4.36 4.47 1srmA12 GLN 52 HB2 -0.02 -0.14 0.12 -0.04 2.15 2.06 1srmA12 GLN 52 HB3 0.00 0.17 0.02 -0.04 2.02 2.17 1srmA12 GLN 52 HG2 0.03 -0.01 0.11 -0.04 2.40 2.49 1srmA12 GLN 52 HG3 0.01 -0.01 -0.03 -0.04 2.39 2.33 1srmA12 GLN 52 HE21 0.02 0.00 0.01 -0.04 6.97 6.97 1srmA12 GLN 52 HE22 0.02 0.00 0.00 -0.04 7.69 7.67 1srmA12 THR 53 H 0.05 0.07 0.18 -0.55 8.28 8.04 1srmA12 THR 53 HA 0.05 0.31 0.73 -0.75 4.39 4.72 1srmA12 THR 53 HB 0.11 -0.02 0.14 -0.04 4.32 4.50 1srmA12 THR 53 HG23 0.23 -0.03 -0.01 -0.04 1.22 1.37 1srmA12 GLY 54 H 0.04 0.31 0.21 -0.55 8.43 8.45 1srmA12 GLY 54 HA2 0.15 -0.10 0.60 -0.51 4.01 4.15 1srmA12 GLY 54 HA3 0.00 0.04 0.18 -0.51 4.01 3.73 1srmA12 TYR 55 H 0.37 -0.00 0.17 -0.55 8.29 8.27 1srmA12 TYR 55 HA 0.05 0.23 0.72 -0.75 4.56 4.81 1srmA12 TYR 55 HB2 0.14 -0.06 0.25 -0.04 3.06 3.35 1srmA12 TYR 55 HB3 0.20 0.00 -0.05 -0.04 2.98 3.09 1srmA12 TYR 55 HD2 0.15 -0.08 -0.08 -0.04 7.15 7.10 1srmA12 TYR 55 HE2 0.08 0.01 -0.01 -0.04 6.85 6.89 1srmA12 ILE 56 H -0.14 0.43 0.18 -0.55 8.25 8.17 1srmA12 ILE 56 HA 0.18 0.17 0.82 -0.75 4.18 4.59 1srmA12 ILE 56 HB -0.14 0.02 -0.12 -0.04 1.89 1.62 1srmA12 ILE 56 HG12 -0.20 0.07 0.04 -0.04 1.49 1.36 1srmA12 ILE 56 HG13 -0.28 0.02 -0.14 -0.04 1.21 0.76 1srmA12 ILE 56 HG23 -1.43 0.00 -0.31 -0.04 0.93 -0.85 1srmA12 ILE 56 HD13 -0.14 -0.01 -0.17 -0.04 0.88 0.51 1srmA12 PRO 57 HA -1.49 0.15 0.45 -0.51 4.44 3.03 1srmA12 PRO 57 HB2 -0.63 -0.11 -0.08 -0.04 2.28 1.42 1srmA12 PRO 57 HB3 -2.09 0.09 0.11 -0.04 2.02 0.09 1srmA12 PRO 57 HG2 -1.79 -0.00 -0.00 -0.04 2.03 0.20 1srmA12 PRO 57 HG3 -1.14 0.07 0.03 -0.04 2.03 0.95 1srmA12 PRO 57 HD2 -0.01 0.06 0.18 -0.04 3.68 3.86 1srmA12 PRO 57 HD3 -0.50 0.33 0.15 -0.04 3.65 3.59 1srmA12 SER 58 H -0.99 0.58 0.23 -0.55 8.46 7.74 1srmA12 SER 58 HA -1.20 0.14 0.41 -0.75 4.49 3.08 1srmA12 SER 58 HB2 -0.42 0.04 0.13 -0.04 3.95 3.66 1srmA12 SER 58 HB3 -0.55 -0.03 0.13 -0.04 3.93 3.44 1srmA12 ASN 59 H -0.32 0.06 -0.31 -0.55 8.53 7.42 1srmA12 ASN 59 HA -0.11 0.20 0.58 -0.75 4.76 4.67 1srmA12 ASN 59 HB2 -0.03 -0.03 0.01 -0.04 2.88 2.79 1srmA12 ASN 59 HB3 -0.21 0.03 0.15 -0.04 2.79 2.72 1srmA12 ASN 59 HD21 -0.05 0.00 0.00 -0.04 7.03 6.94 1srmA12 ASN 59 HD22 -0.05 0.02 -0.02 -0.04 7.74 7.65 1srmA12 TYR 60 H -0.03 0.39 -0.86 -0.55 8.29 7.25 1srmA12 TYR 60 HA 0.28 0.17 0.77 -0.75 4.56 5.03 1srmA12 TYR 60 HB2 -0.00 0.17 -0.08 -0.04 3.06 3.11 1srmA12 TYR 60 HB3 0.19 -0.11 0.05 -0.04 2.98 3.07 1srmA12 TYR 60 HD2 -0.16 -0.24 -0.39 -0.04 7.15 6.32 1srmA12 TYR 60 HE2 -0.15 -0.02 -0.10 -0.04 6.85 6.55 1srmA12 VAL 61 H -0.00 0.37 -0.02 -0.55 8.24 8.04 1srmA12 VAL 61 HA 0.14 0.03 0.76 -0.75 4.13 4.32 1srmA12 VAL 61 HB 0.13 0.03 -0.17 -0.04 2.12 2.07 1srmA12 VAL 61 HG13 -0.26 0.04 -0.14 -0.04 0.97 0.57 1srmA12 VAL 61 HG23 0.41 -0.01 -0.16 -0.04 0.95 1.15 1srmA12 ALA 62 H 0.13 0.18 0.16 -0.55 8.40 8.32 1srmA12 ALA 62 HA 0.06 0.11 0.59 -0.75 4.34 4.35 1srmA12 ALA 62 HB3 -0.01 0.04 -0.09 -0.04 1.41 1.30 1srmA12 PRO 63 HA -1.63 0.01 0.44 -0.51 4.44 2.75 1srmA12 PRO 63 HB2 -0.31 0.02 0.10 -0.04 2.28 2.05 1srmA12 PRO 63 HB3 -0.81 0.04 0.08 -0.04 2.02 1.29 1srmA12 PRO 63 HG2 -0.10 0.03 0.12 -0.04 2.03 2.04 1srmA12 PRO 63 HG3 -0.05 0.04 0.08 -0.04 2.03 2.06 1srmA12 PRO 63 HD2 -0.05 0.13 0.21 -0.04 3.68 3.94 1srmA12 PRO 63 HD3 0.11 0.13 0.15 -0.04 3.65 3.99 1srmA12 SER 64 H -0.28 0.18 0.27 -0.55 8.46 8.08 1srmA12 SER 64 HA -0.07 0.07 0.22 -0.75 4.49 3.95 1srmA12 SER 64 HB2 -0.06 0.03 -0.01 -0.04 3.95 3.86 1srmA12 SER 64 HB3 -0.11 0.09 -0.34 -0.04 3.93 3.54