============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 19 1.040 6.046 3.318 -1.253 -99.200 -91.000 TRP6 19 1.020 5.106 5.087 -2.499 -99.200 -91.000 TYR 23 0.840 -8.343 6.437 3.721 -99.200 -91.000 TYR 30 0.840 -2.022 10.715 3.930 -99.200 -91.000 PHE 31 1.000 -1.827 5.185 -2.191 -99.200 -91.000 HIS 34 0.900 7.417 5.606 5.890 -99.200 -91.000 TRP 41 1.040 -2.826 14.918 -3.071 -99.200 -91.000 TRP6 41 1.020 -3.926 14.722 -0.993 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysdA12 GLY 1 HA2 -0.00 -0.12 0.21 -0.51 4.01 3.58 2ysdA12 GLY 1 HA3 -0.00 -0.00 0.13 -0.51 4.01 3.63 2ysdA12 SER 2 H -0.00 0.02 0.07 -0.55 8.46 8.00 2ysdA12 SER 2 HA -0.00 0.06 0.38 -0.75 4.49 4.17 2ysdA12 SER 2 HB2 -0.00 -0.01 -0.01 -0.04 3.95 3.88 2ysdA12 SER 2 HB3 -0.00 0.11 -0.03 -0.04 3.93 3.96 2ysdA12 SER 3 H -0.00 0.15 0.03 -0.55 8.46 8.10 2ysdA12 SER 3 HA -0.00 0.18 0.90 -0.75 4.49 4.82 2ysdA12 SER 3 HB2 -0.00 0.10 -0.03 -0.04 3.95 3.98 2ysdA12 SER 3 HB3 -0.00 -0.04 0.23 -0.04 3.93 4.07 2ysdA12 GLY 4 H -0.00 0.23 -0.10 -0.55 8.43 8.01 2ysdA12 GLY 4 HA2 -0.00 0.02 0.30 -0.51 4.01 3.81 2ysdA12 GLY 4 HA3 -0.00 0.12 0.89 -0.51 4.01 4.51 2ysdA12 SER 5 H -0.00 0.15 0.13 -0.55 8.46 8.20 2ysdA12 SER 5 HA -0.00 0.05 0.45 -0.75 4.49 4.23 2ysdA12 SER 5 HB2 -0.00 0.00 0.12 -0.04 3.95 4.02 2ysdA12 SER 5 HB3 -0.00 0.00 0.11 -0.04 3.93 4.00 2ysdA12 SER 6 H -0.00 0.25 0.25 -0.55 8.46 8.41 2ysdA12 SER 6 HA -0.00 0.03 0.52 -0.75 4.49 4.29 2ysdA12 SER 6 HB2 -0.00 0.08 -0.35 -0.04 3.95 3.64 2ysdA12 SER 6 HB3 -0.00 0.07 -0.04 -0.04 3.93 3.92 2ysdA12 GLY 7 H -0.00 0.07 0.12 -0.55 8.43 8.07 2ysdA12 GLY 7 HA2 -0.00 0.12 0.50 -0.51 4.01 4.11 2ysdA12 GLY 7 HA3 -0.00 0.01 0.38 -0.51 4.01 3.89 2ysdA12 ALA 8 H -0.00 0.25 0.23 -0.55 8.40 8.33 2ysdA12 ALA 8 HA -0.01 0.13 0.57 -0.75 4.34 4.27 2ysdA12 ALA 8 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.34 2ysdA12 GLU 9 H -0.01 0.13 0.17 -0.55 8.60 8.34 2ysdA12 GLU 9 HA -0.01 0.26 0.90 -0.75 4.29 4.69 2ysdA12 GLU 9 HB2 -0.00 0.05 0.13 -0.04 2.09 2.23 2ysdA12 GLU 9 HB3 -0.00 0.02 -0.07 -0.04 1.99 1.89 2ysdA12 GLU 9 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.26 2ysdA12 GLU 9 HG3 -0.01 0.01 -0.24 -0.04 2.34 2.06 2ysdA12 ASP 10 H -0.01 0.02 0.01 -0.55 8.40 7.87 2ysdA12 ASP 10 HA -0.01 0.08 0.29 -0.75 4.63 4.23 2ysdA12 ASP 10 HB2 -0.01 0.21 -0.04 -0.04 2.71 2.83 2ysdA12 ASP 10 HB3 -0.01 0.01 0.17 -0.04 2.70 2.83 2ysdA12 ASN 11 H -0.01 -0.07 -0.11 -0.55 8.53 7.79 2ysdA12 ASN 11 HA -0.01 0.10 0.55 -0.75 4.76 4.64 2ysdA12 ASN 11 HB2 -0.01 -0.02 -0.02 -0.04 2.88 2.79 2ysdA12 ASN 11 HB3 -0.02 0.02 0.03 -0.04 2.79 2.78 2ysdA12 ASN 11 HD21 -0.02 0.04 -0.28 -0.04 7.03 6.74 2ysdA12 ASN 11 HD22 -0.02 -0.01 -0.18 -0.04 7.74 7.50 2ysdA12 LEU 12 H -0.02 0.02 0.18 -0.55 8.37 8.00 2ysdA12 LEU 12 HA -0.05 0.25 0.89 -0.75 4.35 4.69 2ysdA12 LEU 12 HB2 -0.04 -0.08 0.12 -0.04 1.64 1.60 2ysdA12 LEU 12 HB3 -0.07 0.01 -0.02 -0.04 1.64 1.51 2ysdA12 LEU 12 HG -0.03 0.06 -0.23 -0.04 1.64 1.40 2ysdA12 LEU 12 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.74 2ysdA12 LEU 12 HD23 -0.06 0.03 -0.15 -0.04 0.89 0.67 2ysdA12 GLY 13 H -0.03 -0.09 0.12 -0.55 8.43 7.89 2ysdA12 GLY 13 HA2 -0.02 -0.02 0.34 -0.51 4.01 3.80 2ysdA12 GLY 13 HA3 -0.03 0.25 0.70 -0.51 4.01 4.42 2ysdA12 PRO 14 HA -0.00 -0.03 0.48 -0.51 4.44 4.38 2ysdA12 PRO 14 HB2 0.00 0.17 0.02 -0.04 2.28 2.44 2ysdA12 PRO 14 HB3 0.00 -0.03 0.13 -0.04 2.02 2.08 2ysdA12 PRO 14 HG2 -0.01 0.08 0.09 -0.04 2.03 2.15 2ysdA12 PRO 14 HG3 -0.00 0.01 0.09 -0.04 2.03 2.09 2ysdA12 PRO 14 HD2 -0.02 0.13 0.21 -0.04 3.68 3.96 2ysdA12 PRO 14 HD3 -0.01 0.07 0.18 -0.04 3.65 3.84 2ysdA12 LEU 15 H 0.01 0.01 0.17 -0.55 8.37 8.02 2ysdA12 LEU 15 HA -0.11 0.02 0.33 -0.75 4.35 3.84 2ysdA12 LEU 15 HB2 0.07 -0.01 0.11 -0.04 1.64 1.77 2ysdA12 LEU 15 HB3 0.09 0.03 0.01 -0.04 1.64 1.73 2ysdA12 LEU 15 HG 0.04 0.01 0.09 -0.04 1.64 1.74 2ysdA12 LEU 15 HD13 0.27 -0.00 0.02 -0.04 0.93 1.19 2ysdA12 LEU 15 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.80 2ysdA12 PRO 16 HA 0.00 0.18 0.41 -0.51 4.44 4.53 2ysdA12 PRO 16 HB2 0.14 -0.31 0.20 -0.04 2.28 2.27 2ysdA12 PRO 16 HB3 -0.03 0.13 0.13 -0.04 2.02 2.21 2ysdA12 PRO 16 HG2 0.14 -0.06 -0.10 -0.04 2.03 1.97 2ysdA12 PRO 16 HG3 -0.51 0.08 0.00 -0.04 2.03 1.56 2ysdA12 PRO 16 HD2 -0.22 0.03 0.14 -0.04 3.68 3.59 2ysdA12 PRO 16 HD3 -0.32 0.20 0.13 -0.04 3.65 3.62 2ysdA12 GLU 17 H 0.09 0.10 0.19 -0.55 8.60 8.44 2ysdA12 GLU 17 HA 0.06 0.30 0.86 -0.75 4.29 4.76 2ysdA12 GLU 17 HB2 0.02 0.04 0.13 -0.04 2.09 2.23 2ysdA12 GLU 17 HB3 0.03 0.05 0.07 -0.04 1.99 2.10 2ysdA12 GLU 17 HG2 0.06 -0.11 0.12 -0.04 2.34 2.37 2ysdA12 GLU 17 HG3 0.04 0.02 -0.14 -0.04 2.34 2.21 2ysdA12 ASN 18 H 0.23 -0.00 0.04 -0.55 8.53 8.25 2ysdA12 ASN 18 HA 0.00 0.26 0.76 -0.75 4.76 5.03 2ysdA12 ASN 18 HB2 0.09 -0.24 0.28 -0.04 2.88 2.97 2ysdA12 ASN 18 HB3 0.08 0.10 0.10 -0.04 2.79 3.03 2ysdA12 ASN 18 HD21 0.32 -0.10 0.04 -0.04 7.03 7.25 2ysdA12 ASN 18 HD22 0.35 0.07 0.00 -0.04 7.74 8.12 2ysdA12 TRP 19 H 0.30 0.25 -0.64 -0.55 7.97 7.33 2ysdA12 TRP 19 HA 0.21 0.32 1.01 -0.75 4.62 5.40 2ysdA12 TRP 19 HB2 0.07 -0.00 -0.10 -0.04 3.23 3.16 2ysdA12 TRP 19 HB3 0.13 -0.02 -0.01 -0.04 3.23 3.29 2ysdA12 TRP 19 HD1 0.04 -0.26 -0.45 -0.04 7.22 6.51 2ysdA12 TRP 19 HE1 0.02 0.01 -0.07 -0.04 10.20 10.11 2ysdA12 TRP 19 HE3 0.15 -0.02 -0.20 -0.04 7.59 7.48 2ysdA12 TRP 19 HZ2 -0.01 0.03 -0.08 -0.04 7.44 7.34 2ysdA12 TRP 19 HZ3 0.01 0.05 -0.15 -0.04 7.13 6.99 2ysdA12 TRP 19 HH2 -0.03 0.03 -0.10 -0.04 7.19 7.05 2ysdA12 GLU 20 H 0.30 0.45 0.24 -0.55 8.60 9.06 2ysdA12 GLU 20 HA 0.14 0.14 0.72 -0.75 4.29 4.54 2ysdA12 GLU 20 HB2 0.23 0.02 -0.28 -0.04 2.09 2.02 2ysdA12 GLU 20 HB3 0.14 -0.05 0.07 -0.04 1.99 2.11 2ysdA12 GLU 20 HG2 0.04 0.01 -0.14 -0.04 2.34 2.21 2ysdA12 GLU 20 HG3 0.07 0.05 0.08 -0.04 2.34 2.50 2ysdA12 MET 21 H 0.05 0.19 0.13 -0.55 8.47 8.29 2ysdA12 MET 21 HA -0.38 0.19 0.97 -0.75 4.52 4.55 2ysdA12 MET 21 HB2 -0.14 -0.08 0.10 -0.04 2.15 1.99 2ysdA12 MET 21 HB3 -0.14 -0.01 0.19 -0.04 2.03 2.02 2ysdA12 MET 21 HG2 -0.59 -0.03 -0.20 -0.04 2.63 1.77 2ysdA12 MET 21 HG3 -1.32 0.21 -0.05 -0.04 2.56 1.36 2ysdA12 MET 21 HE3 -0.02 -0.00 -0.02 -0.04 2.10 2.02 2ysdA12 ALA 22 H -0.81 0.55 0.38 -0.55 8.40 7.97 2ysdA12 ALA 22 HA -0.19 0.13 0.80 -0.75 4.34 4.32 2ysdA12 ALA 22 HB3 -0.21 0.02 -0.09 -0.04 1.41 1.08 2ysdA12 TYR 23 H 0.19 0.16 0.14 -0.55 8.29 8.23 2ysdA12 TYR 23 HA -0.01 0.28 0.82 -0.75 4.56 4.89 2ysdA12 TYR 23 HB2 0.01 0.04 -0.02 -0.04 3.06 3.05 2ysdA12 TYR 23 HB3 0.05 -0.08 -0.32 -0.04 2.98 2.59 2ysdA12 TYR 23 HD2 -0.04 0.03 -0.11 -0.04 7.15 6.98 2ysdA12 TYR 23 HE2 -0.05 0.03 -0.04 -0.04 6.85 6.75 2ysdA12 THR 24 H 0.42 0.55 0.22 -0.55 8.28 8.92 2ysdA12 THR 24 HA 0.29 0.17 0.44 -0.75 4.39 4.53 2ysdA12 THR 24 HB 0.14 -0.10 0.22 -0.04 4.32 4.54 2ysdA12 THR 24 HG23 0.16 0.05 0.05 -0.04 1.22 1.44 2ysdA12 GLU 25 H 0.10 0.15 0.16 -0.55 8.60 8.47 2ysdA12 GLU 25 HA 0.07 0.16 0.37 -0.75 4.29 4.14 2ysdA12 GLU 25 HB2 0.05 0.03 0.13 -0.04 2.09 2.26 2ysdA12 GLU 25 HB3 0.05 -0.06 0.12 -0.04 1.99 2.06 2ysdA12 GLU 25 HG2 0.03 -0.01 -0.03 -0.04 2.34 2.30 2ysdA12 GLU 25 HG3 0.04 0.05 -0.17 -0.04 2.34 2.21 2ysdA12 ASN 26 H 0.10 -0.04 -0.17 -0.55 8.53 7.87 2ysdA12 ASN 26 HA 0.05 0.15 0.47 -0.75 4.76 4.67 2ysdA12 ASN 26 HB2 0.08 -0.12 0.06 -0.04 2.88 2.87 2ysdA12 ASN 26 HB3 0.05 0.07 -0.06 -0.04 2.79 2.81 2ysdA12 ASN 26 HD21 0.06 -0.13 0.04 -0.04 7.03 6.96 2ysdA12 ASN 26 HD22 0.04 0.05 -0.01 -0.04 7.74 7.78 2ysdA12 GLY 27 H 0.15 -0.22 -0.29 -0.55 8.43 7.52 2ysdA12 GLY 27 HA2 0.14 0.12 0.12 -0.51 4.01 3.89 2ysdA12 GLY 27 HA3 0.09 0.24 0.85 -0.51 4.01 4.67 2ysdA12 GLU 28 H 0.23 -0.18 0.09 -0.55 8.60 8.20 2ysdA12 GLU 28 HA 0.19 0.20 0.76 -0.75 4.29 4.68 2ysdA12 GLU 28 HB2 0.48 -0.09 0.16 -0.04 2.09 2.61 2ysdA12 GLU 28 HB3 0.23 0.14 0.02 -0.04 1.99 2.34 2ysdA12 GLU 28 HG2 0.06 0.08 -0.15 -0.04 2.34 2.29 2ysdA12 GLU 28 HG3 0.14 -0.14 0.01 -0.04 2.34 2.30 2ysdA12 VAL 29 H 0.16 0.19 0.20 -0.55 8.24 8.24 2ysdA12 VAL 29 HA -0.67 0.04 0.47 -0.75 4.13 3.22 2ysdA12 VAL 29 HB -0.30 0.00 0.08 -0.04 2.12 1.87 2ysdA12 VAL 29 HG13 0.03 -0.01 0.09 -0.04 0.97 1.04 2ysdA12 VAL 29 HG23 -0.87 0.00 -0.13 -0.04 0.95 -0.08 2ysdA12 TYR 30 H -0.67 0.71 0.44 -0.55 8.29 8.22 2ysdA12 TYR 30 HA 0.01 0.25 0.95 -0.75 4.56 5.02 2ysdA12 TYR 30 HB2 -0.40 0.11 0.16 -0.04 3.06 2.89 2ysdA12 TYR 30 HB3 -0.33 -0.06 -0.10 -0.04 2.98 2.45 2ysdA12 TYR 30 HD2 -0.09 0.07 -0.13 -0.04 7.15 6.96 2ysdA12 TYR 30 HE2 -0.05 -0.06 -0.51 -0.04 6.85 6.19 2ysdA12 PHE 31 H 0.26 0.63 0.25 -0.55 8.34 8.94 2ysdA12 PHE 31 HA 0.04 0.12 1.01 -0.75 4.62 5.04 2ysdA12 PHE 31 HB2 0.26 0.04 0.05 -0.04 3.15 3.46 2ysdA12 PHE 31 HB3 0.52 -0.06 -0.08 -0.04 3.06 3.41 2ysdA12 PHE 31 HD2 0.13 0.03 -0.30 -0.04 7.28 7.11 2ysdA12 PHE 31 HE2 0.02 0.02 -0.20 -0.04 7.38 7.17 2ysdA12 PHE 31 HZ -0.01 0.00 -0.09 -0.04 7.32 7.18 2ysdA12 ILE 32 H 0.15 0.56 0.21 -0.55 8.25 8.61 2ysdA12 ILE 32 HA -0.10 0.20 0.94 -0.75 4.18 4.46 2ysdA12 ILE 32 HB 0.04 0.17 0.30 -0.04 1.89 2.36 2ysdA12 ILE 32 HG12 0.26 -0.04 -0.14 -0.04 1.49 1.53 2ysdA12 ILE 32 HG13 0.12 0.00 -0.03 -0.04 1.21 1.26 2ysdA12 ILE 32 HG23 -0.40 -0.01 -0.21 -0.04 0.93 0.27 2ysdA12 ILE 32 HD13 -0.12 0.00 -0.08 -0.04 0.88 0.64 2ysdA12 ASP 33 H -0.44 0.89 0.35 -0.55 8.40 8.65 2ysdA12 ASP 33 HA -1.59 0.19 1.02 -0.75 4.63 3.50 2ysdA12 ASP 33 HB2 -2.12 0.03 -0.05 -0.04 2.71 0.54 2ysdA12 ASP 33 HB3 -0.63 0.02 0.16 -0.04 2.70 2.21 2ysdA12 HIS 34 H -0.26 0.60 0.25 -0.55 8.41 8.46 2ysdA12 HIS 34 HA -0.18 0.11 0.56 -0.75 4.63 4.37 2ysdA12 HIS 34 HB2 -0.12 0.03 0.16 -0.04 3.26 3.29 2ysdA12 HIS 34 HB3 -0.09 0.03 0.01 -0.04 3.20 3.11 2ysdA12 HIS 34 HD2 -0.13 0.09 -0.27 -0.04 6.97 6.61 2ysdA12 HIS 34 HE1 -0.03 0.01 -0.07 -0.04 7.75 7.61 2ysdA12 ASN 35 H -0.12 0.28 0.13 -0.55 8.53 8.27 2ysdA12 ASN 35 HA 0.00 0.07 0.33 -0.75 4.76 4.41 2ysdA12 ASN 35 HB2 0.05 0.06 0.01 -0.04 2.88 2.96 2ysdA12 ASN 35 HB3 0.08 -0.02 0.13 -0.04 2.79 2.94 2ysdA12 ASN 35 HD21 0.09 -0.01 -0.11 -0.04 7.03 6.96 2ysdA12 ASN 35 HD22 0.05 0.08 -0.23 -0.04 7.74 7.60 2ysdA12 THR 36 H -0.18 -0.12 -0.96 -0.55 8.28 6.47 2ysdA12 THR 36 HA -0.05 0.21 0.85 -0.75 4.39 4.64 2ysdA12 THR 36 HB -0.06 0.02 0.04 -0.04 4.32 4.29 2ysdA12 THR 36 HG23 -0.00 -0.02 -0.22 -0.04 1.22 0.94 2ysdA12 LYS 37 H -0.19 -0.09 0.02 -0.55 8.42 7.61 2ysdA12 LYS 37 HA -0.24 -0.06 0.43 -0.75 4.32 3.71 2ysdA12 LYS 37 HB2 -0.09 0.22 -0.04 -0.04 1.87 1.92 2ysdA12 LYS 37 HB3 -0.11 -0.08 0.25 -0.04 1.79 1.81 2ysdA12 LYS 37 HG2 -0.07 0.22 -0.02 -0.04 1.46 1.55 2ysdA12 LYS 37 HG3 -0.06 -0.03 -0.05 -0.04 1.46 1.28 2ysdA12 LYS 37 HD2 -0.17 -0.02 0.05 -0.04 1.69 1.51 2ysdA12 LYS 37 HD3 -0.04 -0.03 0.02 -0.04 1.68 1.58 2ysdA12 LYS 37 HE2 -0.08 0.01 0.03 -0.04 2.99 2.91 2ysdA12 LYS 37 HE3 -0.07 -0.03 -0.00 -0.04 2.99 2.84 2ysdA12 THR 38 H -0.29 0.46 0.18 -0.55 8.28 8.08 2ysdA12 THR 38 HA -0.15 0.23 0.92 -0.75 4.39 4.64 2ysdA12 THR 38 HB -0.17 -0.08 -0.08 -0.04 4.32 3.95 2ysdA12 THR 38 HG23 -0.09 0.01 0.05 -0.04 1.22 1.15 2ysdA12 THR 39 H -0.16 0.22 0.17 -0.55 8.28 7.97 2ysdA12 THR 39 HA -0.16 0.27 1.13 -0.75 4.39 4.87 2ysdA12 THR 39 HB -0.41 0.04 -0.04 -0.04 4.32 3.86 2ysdA12 THR 39 HG23 -0.23 0.01 -0.14 -0.04 1.22 0.82 2ysdA12 SER 40 H -0.01 0.61 0.34 -0.55 8.46 8.85 2ysdA12 SER 40 HA -0.12 0.19 0.98 -0.75 4.49 4.79 2ysdA12 SER 40 HB2 0.11 -0.00 -0.09 -0.04 3.95 3.92 2ysdA12 SER 40 HB3 0.24 0.10 0.02 -0.04 3.93 4.26 2ysdA12 TRP 41 H 0.20 0.08 0.21 -0.55 7.97 7.91 2ysdA12 TRP 41 HA 0.17 0.21 0.90 -0.75 4.62 5.15 2ysdA12 TRP 41 HB2 0.08 -0.05 0.14 -0.04 3.23 3.36 2ysdA12 TRP 41 HB3 0.09 0.04 0.05 -0.04 3.23 3.37 2ysdA12 TRP 41 HD1 0.04 0.00 0.02 -0.04 7.22 7.24 2ysdA12 TRP 41 HE1 0.01 0.01 -0.03 -0.04 10.20 10.15 2ysdA12 TRP 41 HE3 0.10 0.21 0.05 -0.04 7.59 7.91 2ysdA12 TRP 41 HZ2 -0.02 -0.01 -0.03 -0.04 7.44 7.34 2ysdA12 TRP 41 HZ3 0.11 -0.03 -0.23 -0.04 7.13 6.94 2ysdA12 TRP 41 HH2 -0.01 -0.07 -0.03 -0.04 7.19 7.04 2ysdA12 LEU 42 H 0.28 -0.08 0.10 -0.55 8.37 8.13 2ysdA12 LEU 42 HA 0.25 0.22 0.73 -0.75 4.35 4.79 2ysdA12 LEU 42 HB2 0.09 -0.02 0.04 -0.04 1.64 1.71 2ysdA12 LEU 42 HB3 0.04 0.01 0.12 -0.04 1.64 1.76 2ysdA12 LEU 42 HG 0.18 -0.07 -0.06 -0.04 1.64 1.64 2ysdA12 LEU 42 HD13 0.07 0.02 -0.00 -0.04 0.93 0.97 2ysdA12 LEU 42 HD23 0.09 0.03 0.02 -0.04 0.89 0.99 2ysdA12 ASP 43 H -0.07 0.13 0.11 -0.55 8.40 8.03 2ysdA12 ASP 43 HA -1.87 0.18 0.56 -0.75 4.63 2.74 2ysdA12 ASP 43 HB2 -0.37 0.07 0.04 -0.04 2.71 2.41 2ysdA12 ASP 43 HB3 -0.17 0.02 0.12 -0.04 2.70 2.62 2ysdA12 PRO 44 HA -0.30 0.10 0.39 -0.51 4.44 4.13 2ysdA12 PRO 44 HB2 -1.07 0.08 -0.08 -0.04 2.28 1.18 2ysdA12 PRO 44 HB3 -1.34 0.04 0.02 -0.04 2.02 0.70 2ysdA12 PRO 44 HG2 -0.83 0.02 0.08 -0.04 2.03 1.26 2ysdA12 PRO 44 HG3 -1.48 0.05 0.02 -0.04 2.03 0.57 2ysdA12 PRO 44 HD2 -1.10 0.09 0.20 -0.04 3.68 2.83 2ysdA12 PRO 44 HD3 -0.96 0.23 0.16 -0.04 3.65 3.04 2ysdA12 ARG 45 H -0.45 0.11 -0.08 -0.55 8.46 7.50 2ysdA12 ARG 45 HA -0.23 0.11 0.28 -0.75 4.34 3.74 2ysdA12 ARG 45 HB2 -0.19 -0.10 -0.03 -0.04 1.90 1.53 2ysdA12 ARG 45 HB3 -0.13 0.07 -0.03 -0.04 1.80 1.66 2ysdA12 ARG 45 HG2 -0.17 0.14 -0.10 -0.04 1.67 1.50 2ysdA12 ARG 45 HG3 -0.29 -0.15 -0.02 -0.04 1.67 1.16 2ysdA12 ARG 45 HD2 -0.09 -0.01 -0.14 -0.04 3.22 2.94 2ysdA12 ARG 45 HD3 -0.10 0.07 -0.31 -0.04 3.22 2.84 2ysdA12 CYS 46 H -0.21 -0.03 -0.98 -0.55 8.50 6.74 2ysdA12 CYS 46 HA -0.08 0.05 0.39 -0.75 4.58 4.19 2ysdA12 CYS 46 HB2 -0.10 -0.10 0.03 -0.04 2.97 2.75 2ysdA12 CYS 46 HB3 -0.08 0.03 -0.02 -0.04 2.97 2.86 2ysdA12 LEU 47 H -0.13 0.37 -0.12 -0.55 8.37 7.94 2ysdA12 LEU 47 HA -0.04 0.05 0.46 -0.75 4.35 4.06 2ysdA12 LEU 47 HB2 -0.08 0.12 0.07 -0.04 1.64 1.70 2ysdA12 LEU 47 HB3 -0.03 -0.13 0.06 -0.04 1.64 1.50 2ysdA12 LEU 47 HG -0.04 -0.02 -0.01 -0.04 1.64 1.53 2ysdA12 LEU 47 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.85 2ysdA12 LEU 47 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 2ysdA12 ASN 48 H -0.03 0.09 0.02 -0.55 8.53 8.06 2ysdA12 ASN 48 HA -0.04 0.24 0.85 -0.75 4.76 5.06 2ysdA12 ASN 48 HB2 -0.02 -0.06 0.12 -0.04 2.88 2.88 2ysdA12 ASN 48 HB3 -0.02 -0.00 0.08 -0.04 2.79 2.81 2ysdA12 ASN 48 HD21 -0.03 -0.11 -0.20 -0.04 7.03 6.65 2ysdA12 ASN 48 HD22 -0.03 0.02 -0.10 -0.04 7.74 7.59 2ysdA12 LYS 49 H -0.04 0.21 -0.03 -0.55 8.42 8.01 2ysdA12 LYS 49 HA 0.00 0.22 0.90 -0.75 4.32 4.69 2ysdA12 LYS 49 HB2 0.02 0.00 0.02 -0.04 1.87 1.88 2ysdA12 LYS 49 HB3 0.01 -0.02 -0.06 -0.04 1.79 1.68 2ysdA12 LYS 49 HG2 0.02 -0.03 -0.09 -0.04 1.46 1.32 2ysdA12 LYS 49 HG3 -0.04 0.02 -0.02 -0.04 1.46 1.38 2ysdA12 LYS 49 HD2 -0.00 0.03 -0.56 -0.04 1.69 1.12 2ysdA12 LYS 49 HD3 0.04 -0.01 -0.21 -0.04 1.68 1.46 2ysdA12 LYS 49 HE2 0.01 -0.03 -0.10 -0.04 2.99 2.83 2ysdA12 LYS 49 HE3 -0.05 0.04 -0.09 -0.04 2.99 2.85 2ysdA12 GLN 50 H 0.01 0.29 0.15 -0.55 8.47 8.37 2ysdA12 GLN 50 HA 0.00 0.03 0.40 -0.75 4.36 4.04 2ysdA12 GLN 50 HB2 -0.01 0.16 -0.45 -0.04 2.15 1.81 2ysdA12 GLN 50 HB3 -0.00 0.12 -0.18 -0.04 2.02 1.91 2ysdA12 GLN 50 HG2 0.00 -0.31 0.13 -0.04 2.40 2.18 2ysdA12 GLN 50 HG3 -0.01 0.07 0.14 -0.04 2.39 2.56 2ysdA12 GLN 50 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 2ysdA12 GLN 50 HE22 -0.01 0.06 0.00 -0.04 7.69 7.70 2ysdA12 GLN 51 H 0.01 0.11 0.12 -0.55 8.47 8.16 2ysdA12 GLN 51 HA 0.01 0.13 0.52 -0.75 4.36 4.27 2ysdA12 GLN 51 HB2 0.01 -0.01 0.12 -0.04 2.15 2.23 2ysdA12 GLN 51 HB3 0.01 -0.01 0.07 -0.04 2.02 2.04 2ysdA12 GLN 51 HG2 0.01 0.00 0.00 -0.04 2.40 2.38 2ysdA12 GLN 51 HG3 0.01 0.00 -0.03 -0.04 2.39 2.33 2ysdA12 GLN 51 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 2ysdA12 GLN 51 HE22 0.02 0.02 -0.03 -0.04 7.69 7.66 2ysdA12 SER 52 H 0.00 0.00 -0.02 -0.55 8.46 7.90 2ysdA12 SER 52 HA 0.00 -0.01 0.32 -0.75 4.49 4.05 2ysdA12 SER 52 HB2 0.00 -0.05 0.09 -0.04 3.95 3.95 2ysdA12 SER 52 HB3 -0.00 0.04 0.06 -0.04 3.93 3.99 2ysdA12 GLY 53 H 0.00 0.09 0.23 -0.55 8.43 8.20 2ysdA12 GLY 53 HA2 0.00 0.15 0.66 -0.51 4.01 4.31 2ysdA12 GLY 53 HA3 0.00 0.01 0.37 -0.51 4.01 3.88 2ysdA12 PRO 54 HA 0.00 0.07 0.43 -0.51 4.44 4.43 2ysdA12 PRO 54 HB2 0.00 0.04 0.02 -0.04 2.28 2.30 2ysdA12 PRO 54 HB3 0.00 0.03 0.09 -0.04 2.02 2.09 2ysdA12 PRO 54 HG2 0.00 0.01 0.13 -0.04 2.03 2.12 2ysdA12 PRO 54 HG3 0.00 0.04 0.09 -0.04 2.03 2.13 2ysdA12 PRO 54 HD2 0.00 -0.09 0.24 -0.04 3.68 3.78 2ysdA12 PRO 54 HD3 0.00 0.14 0.19 -0.04 3.65 3.95 2ysdA12 SER 55 H 0.00 0.21 0.22 -0.55 8.46 8.35 2ysdA12 SER 55 HA -0.00 -0.01 0.36 -0.75 4.49 4.09 2ysdA12 SER 55 HB2 -0.00 0.06 0.09 -0.04 3.95 4.06 2ysdA12 SER 55 HB3 -0.00 -0.04 0.16 -0.04 3.93 4.01 2ysdA12 SER 56 H -0.00 0.12 0.22 -0.55 8.46 8.25 2ysdA12 SER 56 HA 0.00 0.18 0.81 -0.75 4.49 4.73 2ysdA12 SER 56 HB2 0.00 -0.06 0.05 -0.04 3.95 3.90 2ysdA12 SER 56 HB3 0.00 0.06 0.00 -0.04 3.93 3.96 2ysdA12 GLY 57 H -0.00 0.11 0.05 -0.55 8.43 8.04 2ysdA12 GLY 57 HA2 -0.00 0.04 0.19 -0.51 4.01 3.73 2ysdA12 GLY 57 HA3 -0.00 0.09 0.20 -0.51 4.01 3.79