============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 44 1.000 4.643 1.640 -4.423 -99.200 -91.000 TRP 58 1.040 2.041 -7.110 8.917 -99.200 -91.000 TRP6 58 1.020 0.497 -6.049 7.417 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r63A12 SER 1 HA -0.06 0.03 0.25 -0.75 4.49 3.96 1r63A12 SER 1 HB2 -0.03 -0.07 0.21 -0.04 3.95 4.01 1r63A12 SER 1 HB3 -0.05 0.09 0.07 -0.04 3.93 4.00 1r63A12 ILE 2 H -0.04 0.13 0.21 -0.55 8.25 8.01 1r63A12 ILE 2 HA -0.09 0.24 0.77 -0.75 4.18 4.34 1r63A12 ILE 2 HB -0.04 0.08 0.18 -0.04 1.89 2.07 1r63A12 ILE 2 HG12 -0.04 -0.04 0.00 -0.04 1.49 1.37 1r63A12 ILE 2 HG13 -0.05 -0.03 0.11 -0.04 1.21 1.20 1r63A12 ILE 2 HG23 -0.01 -0.05 -0.10 -0.04 0.93 0.74 1r63A12 ILE 2 HD13 -0.07 0.04 0.02 -0.04 0.88 0.83 1r63A12 SER 3 H -0.02 0.12 0.12 -0.55 8.46 8.13 1r63A12 SER 3 HA 0.01 0.00 0.33 -0.75 4.49 4.08 1r63A12 SER 3 HB2 -0.00 0.07 -0.03 -0.04 3.95 3.95 1r63A12 SER 3 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 1r63A12 SER 4 H -0.03 0.20 -0.31 -0.55 8.46 7.77 1r63A12 SER 4 HA -0.01 0.02 0.34 -0.75 4.49 4.09 1r63A12 SER 4 HB2 -0.05 0.02 -0.02 -0.04 3.95 3.86 1r63A12 SER 4 HB3 -0.04 0.04 0.05 -0.04 3.93 3.94 1r63A12 ARG 5 H -0.10 0.24 -0.20 -0.55 8.46 7.85 1r63A12 ARG 5 HA 0.02 0.02 0.23 -0.75 4.34 3.86 1r63A12 ARG 5 HB2 -0.28 0.09 0.11 -0.04 1.90 1.78 1r63A12 ARG 5 HB3 -0.78 -0.05 0.01 -0.04 1.80 0.95 1r63A12 ARG 5 HG2 -0.79 -0.01 0.02 -0.04 1.67 0.86 1r63A12 ARG 5 HG3 -0.26 -0.13 0.02 -0.04 1.67 1.26 1r63A12 ARG 5 HD2 -0.27 0.03 0.10 -0.04 3.22 3.05 1r63A12 ARG 5 HD3 -0.21 -0.02 0.18 -0.04 3.22 3.12 1r63A12 VAL 6 H 0.02 0.62 -0.06 -0.55 8.24 8.28 1r63A12 VAL 6 HA 0.16 0.01 0.30 -0.75 4.13 3.85 1r63A12 VAL 6 HB 0.05 0.08 0.03 -0.04 2.12 2.24 1r63A12 VAL 6 HG13 0.08 -0.04 -0.16 -0.04 0.97 0.82 1r63A12 VAL 6 HG23 0.08 0.02 -0.04 -0.04 0.95 0.97 1r63A12 LYS 7 H 0.05 0.79 -0.04 -0.55 8.42 8.66 1r63A12 LYS 7 HA 0.05 -0.06 0.34 -0.75 4.32 3.90 1r63A12 LYS 7 HB2 0.03 0.08 0.17 -0.04 1.87 2.10 1r63A12 LYS 7 HB3 0.03 0.07 0.09 -0.04 1.79 1.94 1r63A12 LYS 7 HG2 0.03 -0.10 0.06 -0.04 1.46 1.41 1r63A12 LYS 7 HG3 0.02 0.02 0.01 -0.04 1.46 1.48 1r63A12 LYS 7 HD2 0.02 0.04 -0.09 -0.04 1.69 1.62 1r63A12 LYS 7 HD3 0.03 -0.05 -0.11 -0.04 1.68 1.51 1r63A12 LYS 7 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1r63A12 LYS 7 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 1r63A12 SER 8 H 0.06 0.65 -0.05 -0.55 8.46 8.58 1r63A12 SER 8 HA 0.05 -0.03 0.49 -0.75 4.49 4.25 1r63A12 SER 8 HB2 0.08 -0.07 0.06 -0.04 3.95 3.97 1r63A12 SER 8 HB3 0.05 -0.02 0.13 -0.04 3.93 4.05 1r63A12 LYS 9 H 0.14 0.60 -0.27 -0.55 8.42 8.34 1r63A12 LYS 9 HA 0.08 -0.01 0.42 -0.75 4.32 4.05 1r63A12 LYS 9 HB2 0.20 0.15 0.17 -0.04 1.87 2.35 1r63A12 LYS 9 HB3 0.09 -0.03 -0.01 -0.04 1.79 1.79 1r63A12 LYS 9 HG2 0.28 -0.05 -0.00 -0.04 1.46 1.64 1r63A12 LYS 9 HG3 0.25 -0.07 -0.07 -0.04 1.46 1.53 1r63A12 LYS 9 HD2 -0.09 0.14 -0.01 -0.04 1.69 1.68 1r63A12 LYS 9 HD3 -0.03 -0.08 0.06 -0.04 1.68 1.60 1r63A12 LYS 9 HE2 -0.70 -0.10 -0.08 -0.04 2.99 2.07 1r63A12 LYS 9 HE3 -0.32 0.19 -0.06 -0.04 2.99 2.77 1r63A12 ARG 10 H 0.07 0.57 -0.06 -0.55 8.46 8.49 1r63A12 ARG 10 HA 0.03 -0.01 0.40 -0.75 4.34 4.01 1r63A12 ARG 10 HB2 0.04 -0.05 0.05 -0.04 1.90 1.90 1r63A12 ARG 10 HB3 0.04 0.15 0.17 -0.04 1.80 2.12 1r63A12 ARG 10 HG2 0.02 0.07 -0.22 -0.04 1.67 1.50 1r63A12 ARG 10 HG3 0.02 -0.04 -0.17 -0.04 1.67 1.44 1r63A12 ARG 10 HD2 0.01 -0.19 -0.07 -0.04 3.22 2.94 1r63A12 ARG 10 HD3 0.02 -0.07 -0.35 -0.04 3.22 2.78 1r63A12 ILE 11 H 0.04 0.53 -0.19 -0.55 8.25 8.08 1r63A12 ILE 11 HA 0.02 -0.03 0.40 -0.75 4.18 3.82 1r63A12 ILE 11 HB 0.03 0.14 0.21 -0.04 1.89 2.23 1r63A12 ILE 11 HG12 0.02 -0.06 0.02 -0.04 1.49 1.43 1r63A12 ILE 11 HG13 0.03 0.16 0.08 -0.04 1.21 1.44 1r63A12 ILE 11 HG23 0.02 -0.02 -0.06 -0.04 0.93 0.83 1r63A12 ILE 11 HD13 0.02 -0.02 -0.00 -0.04 0.88 0.83 1r63A12 GLN 12 H 0.03 0.68 0.03 -0.55 8.47 8.67 1r63A12 GLN 12 HA 0.01 -0.03 0.41 -0.75 4.36 4.00 1r63A12 GLN 12 HB2 0.02 0.08 0.19 -0.04 2.15 2.40 1r63A12 GLN 12 HB3 0.00 -0.03 0.02 -0.04 2.02 1.96 1r63A12 GLN 12 HG2 0.03 -0.07 0.03 -0.04 2.40 2.35 1r63A12 GLN 12 HG3 0.05 0.15 0.01 -0.04 2.39 2.56 1r63A12 GLN 12 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 1r63A12 GLN 12 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 1r63A12 LEU 13 H 0.01 0.66 -0.13 -0.55 8.37 8.37 1r63A12 LEU 13 HA -0.01 -0.00 0.39 -0.75 4.35 3.97 1r63A12 LEU 13 HB2 0.01 0.06 0.13 -0.04 1.64 1.80 1r63A12 LEU 13 HB3 -0.00 -0.11 -0.02 -0.04 1.64 1.47 1r63A12 LEU 13 HG 0.00 -0.09 -0.04 -0.04 1.64 1.47 1r63A12 LEU 13 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 1r63A12 LEU 13 HD23 -0.03 0.06 0.05 -0.04 0.89 0.92 1r63A12 GLY 14 H 0.01 0.42 -0.31 -0.55 8.43 8.00 1r63A12 GLY 14 HA2 0.01 -0.00 0.36 -0.51 4.01 3.87 1r63A12 GLY 14 HA3 0.00 0.01 0.44 -0.51 4.01 3.95 1r63A12 LEU 15 H 0.01 0.43 0.07 -0.55 8.37 8.33 1r63A12 LEU 15 HA 0.00 0.09 0.70 -0.75 4.35 4.38 1r63A12 LEU 15 HB2 0.01 0.04 -0.06 -0.04 1.64 1.59 1r63A12 LEU 15 HB3 0.00 -0.17 0.02 -0.04 1.64 1.45 1r63A12 LEU 15 HG 0.00 0.20 -0.53 -0.04 1.64 1.28 1r63A12 LEU 15 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.76 1r63A12 LEU 15 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 1r63A12 ASN 16 H 0.00 0.07 0.15 -0.55 8.53 8.21 1r63A12 ASN 16 HA 0.01 0.25 0.73 -0.75 4.76 4.99 1r63A12 ASN 16 HB2 -0.00 -0.32 0.07 -0.04 2.88 2.59 1r63A12 ASN 16 HB3 0.00 -0.11 0.15 -0.04 2.79 2.79 1r63A12 ASN 16 HD21 -0.00 -0.11 0.06 -0.04 7.03 6.94 1r63A12 ASN 16 HD22 -0.00 0.12 0.03 -0.04 7.74 7.85 1r63A12 GLN 17 H 0.01 0.22 0.14 -0.55 8.47 8.29 1r63A12 GLN 17 HA 0.01 0.15 0.49 -0.75 4.36 4.26 1r63A12 GLN 17 HB2 0.01 -0.00 0.13 -0.04 2.15 2.25 1r63A12 GLN 17 HB3 0.00 -0.02 -0.02 -0.04 2.02 1.95 1r63A12 GLN 17 HG2 0.02 0.04 0.00 -0.04 2.40 2.43 1r63A12 GLN 17 HG3 0.02 0.06 0.04 -0.04 2.39 2.46 1r63A12 GLN 17 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 1r63A12 GLN 17 HE22 0.01 0.03 -0.04 -0.04 7.69 7.65 1r63A12 ALA 18 H -0.00 0.07 -0.20 -0.55 8.40 7.72 1r63A12 ALA 18 HA -0.02 0.03 0.41 -0.75 4.34 4.01 1r63A12 ALA 18 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 1r63A12 GLU 19 H -0.01 0.01 -0.09 -0.55 8.60 7.97 1r63A12 GLU 19 HA -0.01 0.08 0.40 -0.75 4.29 4.00 1r63A12 GLU 19 HB2 -0.00 -0.26 0.20 -0.04 2.09 1.98 1r63A12 GLU 19 HB3 -0.00 0.17 -0.02 -0.04 1.99 2.10 1r63A12 GLU 19 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.31 1r63A12 GLU 19 HG3 -0.00 0.04 0.08 -0.04 2.34 2.42 1r63A12 LEU 20 H -0.00 0.57 -0.27 -0.55 8.37 8.13 1r63A12 LEU 20 HA 0.00 0.11 0.26 -0.75 4.35 3.97 1r63A12 LEU 20 HB2 0.01 0.14 0.01 -0.04 1.64 1.76 1r63A12 LEU 20 HB3 0.01 -0.01 0.10 -0.04 1.64 1.69 1r63A12 LEU 20 HG 0.03 0.09 -0.10 -0.04 1.64 1.62 1r63A12 LEU 20 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.85 1r63A12 LEU 20 HD23 0.04 -0.02 -0.18 -0.04 0.89 0.69 1r63A12 ALA 21 H -0.02 0.56 -0.27 -0.55 8.40 8.12 1r63A12 ALA 21 HA -0.10 -0.08 0.17 -0.75 4.34 3.58 1r63A12 ALA 21 HB3 -0.07 -0.01 -0.24 -0.04 1.41 1.05 1r63A12 GLN 22 H -0.03 0.53 -0.10 -0.55 8.47 8.32 1r63A12 GLN 22 HA -0.04 0.02 0.43 -0.75 4.36 4.02 1r63A12 GLN 22 HB2 -0.02 -0.01 0.07 -0.04 2.15 2.15 1r63A12 GLN 22 HB3 -0.03 -0.07 0.09 -0.04 2.02 1.98 1r63A12 GLN 22 HG2 -0.02 0.06 0.18 -0.04 2.40 2.59 1r63A12 GLN 22 HG3 -0.02 0.10 -0.01 -0.04 2.39 2.42 1r63A12 GLN 22 HE21 -0.01 0.03 0.02 -0.04 6.97 6.97 1r63A12 GLN 22 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 1r63A12 LYS 23 H -0.02 0.56 -0.20 -0.55 8.42 8.21 1r63A12 LYS 23 HA -0.01 0.04 0.49 -0.75 4.32 4.08 1r63A12 LYS 23 HB2 -0.00 0.07 0.14 -0.04 1.87 2.03 1r63A12 LYS 23 HB3 -0.00 0.01 0.06 -0.04 1.79 1.81 1r63A12 LYS 23 HG2 -0.01 -0.05 -0.01 -0.04 1.46 1.35 1r63A12 LYS 23 HG3 -0.01 0.10 0.01 -0.04 1.46 1.52 1r63A12 LYS 23 HD2 -0.01 -0.10 -0.09 -0.04 1.69 1.45 1r63A12 LYS 23 HD3 -0.00 0.04 -0.08 -0.04 1.68 1.60 1r63A12 LYS 23 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.95 1r63A12 LYS 23 HE3 -0.01 0.08 0.01 -0.04 2.99 3.03 1r63A12 VAL 24 H -0.03 0.54 -0.10 -0.55 8.24 8.10 1r63A12 VAL 24 HA 0.02 0.06 0.39 -0.75 4.13 3.85 1r63A12 VAL 24 HB -0.13 0.06 0.06 -0.04 2.12 2.07 1r63A12 VAL 24 HG13 -0.07 -0.06 -0.18 -0.04 0.97 0.62 1r63A12 VAL 24 HG23 0.02 0.05 -0.13 -0.04 0.95 0.85 1r63A12 GLY 25 H -0.05 0.37 -0.24 -0.55 8.43 7.96 1r63A12 GLY 25 HA2 -0.03 0.11 0.33 -0.51 4.01 3.90 1r63A12 GLY 25 HA3 -0.02 0.05 0.68 -0.51 4.01 4.21 1r63A12 THR 26 H -0.11 0.59 0.09 -0.55 8.28 8.30 1r63A12 THR 26 HA -0.11 0.18 0.72 -0.75 4.39 4.43 1r63A12 THR 26 HB -0.30 0.09 -0.24 -0.04 4.32 3.83 1r63A12 THR 26 HG23 -0.55 0.05 -0.08 -0.04 1.22 0.60 1r63A12 THR 27 H -0.15 0.10 0.15 -0.55 8.28 7.84 1r63A12 THR 27 HA -0.06 0.27 0.79 -0.75 4.39 4.64 1r63A12 THR 27 HB -0.04 -0.09 0.12 -0.04 4.32 4.28 1r63A12 THR 27 HG23 -0.04 0.06 -0.09 -0.04 1.22 1.11 1r63A12 GLN 28 H -0.04 0.26 0.17 -0.55 8.47 8.31 1r63A12 GLN 28 HA -0.04 0.15 0.34 -0.75 4.36 4.07 1r63A12 GLN 28 HB2 -0.02 0.05 0.10 -0.04 2.15 2.24 1r63A12 GLN 28 HB3 -0.02 0.04 0.05 -0.04 2.02 2.06 1r63A12 GLN 28 HG2 -0.01 -0.02 -0.06 -0.04 2.40 2.27 1r63A12 GLN 28 HG3 -0.01 -0.05 -0.09 -0.04 2.39 2.20 1r63A12 GLN 28 HE21 -0.00 -0.13 -0.27 -0.04 6.97 6.52 1r63A12 GLN 28 HE22 0.00 0.08 -0.11 -0.04 7.69 7.62 1r63A12 GLN 29 H -0.03 0.08 -0.28 -0.55 8.47 7.69 1r63A12 GLN 29 HA 0.00 0.11 0.47 -0.75 4.36 4.19 1r63A12 GLN 29 HB2 -0.00 0.05 0.07 -0.04 2.15 2.23 1r63A12 GLN 29 HB3 -0.01 -0.04 0.05 -0.04 2.02 1.97 1r63A12 GLN 29 HG2 0.01 0.02 -0.16 -0.04 2.40 2.23 1r63A12 GLN 29 HG3 0.01 -0.02 -0.03 -0.04 2.39 2.31 1r63A12 GLN 29 HE21 0.01 -0.03 0.01 -0.04 6.97 6.91 1r63A12 GLN 29 HE22 0.01 0.05 -0.01 -0.04 7.69 7.70 1r63A12 SER 30 H -0.06 0.14 -0.20 -0.55 8.46 7.80 1r63A12 SER 30 HA 0.07 0.05 0.38 -0.75 4.49 4.24 1r63A12 SER 30 HB2 -0.36 0.14 0.08 -0.04 3.95 3.76 1r63A12 SER 30 HB3 -0.40 0.00 0.05 -0.04 3.93 3.55 1r63A12 ILE 31 H -0.06 0.29 -0.31 -0.55 8.25 7.62 1r63A12 ILE 31 HA 0.09 0.05 0.40 -0.75 4.18 3.96 1r63A12 ILE 31 HB -0.01 0.05 0.11 -0.04 1.89 2.00 1r63A12 ILE 31 HG12 -0.10 0.07 -0.06 -0.04 1.49 1.36 1r63A12 ILE 31 HG13 -0.04 0.07 -0.04 -0.04 1.21 1.16 1r63A12 ILE 31 HG23 0.04 0.00 -0.00 -0.04 0.93 0.93 1r63A12 ILE 31 HD13 -0.08 -0.00 -0.18 -0.04 0.88 0.57 1r63A12 GLU 32 H 0.02 0.58 -0.08 -0.55 8.60 8.57 1r63A12 GLU 32 HA 0.02 0.02 0.40 -0.75 4.29 3.97 1r63A12 GLU 32 HB2 0.01 -0.01 0.12 -0.04 2.09 2.17 1r63A12 GLU 32 HB3 0.02 0.08 0.22 -0.04 1.99 2.26 1r63A12 GLU 32 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 1r63A12 GLU 32 HG3 0.01 -0.02 0.00 -0.04 2.34 2.29 1r63A12 GLN 33 H 0.05 0.61 -0.11 -0.55 8.47 8.48 1r63A12 GLN 33 HA 0.04 0.02 0.35 -0.75 4.36 4.02 1r63A12 GLN 33 HB2 0.09 0.12 0.15 -0.04 2.15 2.46 1r63A12 GLN 33 HB3 0.07 -0.04 -0.06 -0.04 2.02 1.96 1r63A12 GLN 33 HG2 0.05 -0.04 -0.03 -0.04 2.40 2.34 1r63A12 GLN 33 HG3 0.04 0.00 -0.00 -0.04 2.39 2.39 1r63A12 GLN 33 HE21 0.03 0.50 0.11 -0.04 6.97 7.58 1r63A12 GLN 33 HE22 0.02 -0.05 0.00 -0.04 7.69 7.62 1r63A12 LEU 34 H 0.12 0.45 -0.30 -0.55 8.37 8.09 1r63A12 LEU 34 HA 0.06 0.01 0.50 -0.75 4.35 4.16 1r63A12 LEU 34 HB2 0.28 0.01 0.07 -0.04 1.64 1.96 1r63A12 LEU 34 HB3 0.14 0.08 0.22 -0.04 1.64 2.04 1r63A12 LEU 34 HG 0.08 0.02 -0.28 -0.04 1.64 1.43 1r63A12 LEU 34 HD13 0.02 -0.00 -0.10 -0.04 0.93 0.80 1r63A12 LEU 34 HD23 0.22 -0.01 -0.08 -0.04 0.89 0.99 1r63A12 GLU 35 H 0.06 0.77 0.10 -0.55 8.60 8.98 1r63A12 GLU 35 HA 0.04 0.01 0.31 -0.75 4.29 3.89 1r63A12 GLU 35 HB2 0.05 0.05 0.11 -0.04 2.09 2.26 1r63A12 GLU 35 HB3 0.03 0.02 0.03 -0.04 1.99 2.03 1r63A12 GLU 35 HG2 0.03 0.02 0.08 -0.04 2.34 2.42 1r63A12 GLU 35 HG3 0.04 -0.03 0.00 -0.04 2.34 2.31 1r63A12 ASN 36 H 0.03 0.55 -0.29 -0.55 8.53 8.28 1r63A12 ASN 36 HA 0.01 0.03 0.53 -0.75 4.76 4.58 1r63A12 ASN 36 HB2 0.02 0.07 0.10 -0.04 2.88 3.03 1r63A12 ASN 36 HB3 0.01 -0.02 -0.02 -0.04 2.79 2.72 1r63A12 ASN 36 HD21 0.02 0.40 0.08 -0.04 7.03 7.49 1r63A12 ASN 36 HD22 0.02 -0.12 -0.06 -0.04 7.74 7.54 1r63A12 GLY 37 H 0.02 0.47 -0.48 -0.55 8.43 7.89 1r63A12 GLY 37 HA2 -0.00 0.02 0.38 -0.51 4.01 3.89 1r63A12 GLY 37 HA3 -0.00 0.03 0.64 -0.51 4.01 4.16 1r63A12 LYS 38 H 0.01 0.12 -0.19 -0.55 8.42 7.81 1r63A12 LYS 38 HA 0.00 0.09 0.43 -0.75 4.32 4.08 1r63A12 LYS 38 HB2 0.02 0.03 0.14 -0.04 1.87 2.02 1r63A12 LYS 38 HB3 0.01 -0.07 0.01 -0.04 1.79 1.70 1r63A12 LYS 38 HG2 0.00 0.08 -0.08 -0.04 1.46 1.43 1r63A12 LYS 38 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.38 1r63A12 LYS 38 HD2 0.00 -0.01 0.00 -0.04 1.69 1.65 1r63A12 LYS 38 HD3 0.01 -0.06 -0.00 -0.04 1.68 1.59 1r63A12 LYS 38 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1r63A12 LYS 38 HE3 -0.00 0.07 0.08 -0.04 2.99 3.10 1r63A12 THR 39 H 0.01 0.29 0.06 -0.55 8.28 8.09 1r63A12 THR 39 HA -0.01 0.05 0.42 -0.75 4.39 4.09 1r63A12 THR 39 HB -0.02 0.04 -0.12 -0.04 4.32 4.19 1r63A12 THR 39 HG23 -0.07 -0.05 -0.25 -0.04 1.22 0.82 1r63A12 LYS 40 H -0.04 -0.03 0.05 -0.55 8.42 7.85 1r63A12 LYS 40 HA -0.04 0.22 0.76 -0.75 4.32 4.50 1r63A12 LYS 40 HB2 -0.03 0.10 -0.02 -0.04 1.87 1.89 1r63A12 LYS 40 HB3 -0.03 -0.10 0.13 -0.04 1.79 1.75 1r63A12 LYS 40 HG2 -0.04 0.06 0.01 -0.04 1.46 1.45 1r63A12 LYS 40 HG3 -0.03 0.01 0.00 -0.04 1.46 1.40 1r63A12 LYS 40 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.55 1r63A12 LYS 40 HD3 -0.04 0.01 -0.25 -0.04 1.68 1.36 1r63A12 LYS 40 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.90 1r63A12 LYS 40 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.84 1r63A12 ARG 41 H -0.05 0.02 0.06 -0.55 8.46 7.94 1r63A12 ARG 41 HA -0.08 0.25 0.76 -0.75 4.34 4.52 1r63A12 ARG 41 HB2 -0.05 0.04 -0.02 -0.04 1.90 1.84 1r63A12 ARG 41 HB3 -0.05 -0.06 0.15 -0.04 1.80 1.80 1r63A12 ARG 41 HG2 -0.07 0.01 -0.24 -0.04 1.67 1.32 1r63A12 ARG 41 HG3 -0.06 0.05 -0.02 -0.04 1.67 1.60 1r63A12 ARG 41 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.10 1r63A12 ARG 41 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.10 1r63A12 PRO 42 HA -0.29 0.06 0.50 -0.51 4.44 4.20 1r63A12 PRO 42 HB2 -1.73 -0.13 -0.18 -0.04 2.28 0.20 1r63A12 PRO 42 HB3 -0.60 0.06 -0.05 -0.04 2.02 1.40 1r63A12 PRO 42 HG2 -0.36 -0.05 -0.21 -0.04 2.03 1.38 1r63A12 PRO 42 HG3 -0.27 0.11 -0.13 -0.04 2.03 1.69 1r63A12 PRO 42 HD2 -0.14 0.16 0.07 -0.04 3.68 3.73 1r63A12 PRO 42 HD3 -0.14 0.22 -0.26 -0.04 3.65 3.43 1r63A12 ARG 43 H -0.24 0.12 0.13 -0.55 8.46 7.92 1r63A12 ARG 43 HA -0.06 0.13 0.51 -0.75 4.34 4.16 1r63A12 ARG 43 HB2 0.02 0.06 0.14 -0.04 1.90 2.08 1r63A12 ARG 43 HB3 0.13 -0.10 0.14 -0.04 1.80 1.93 1r63A12 ARG 43 HG2 0.12 0.01 -0.03 -0.04 1.67 1.73 1r63A12 ARG 43 HG3 0.08 0.00 -0.22 -0.04 1.67 1.48 1r63A12 ARG 43 HD2 0.04 0.00 0.03 -0.04 3.22 3.25 1r63A12 ARG 43 HD3 0.04 0.02 -0.00 -0.04 3.22 3.24 1r63A12 PHE 44 H -0.62 0.06 -0.19 -0.55 8.34 7.03 1r63A12 PHE 44 HA 0.01 0.15 0.22 -0.75 4.62 4.24 1r63A12 PHE 44 HB2 0.01 0.02 0.10 -0.04 3.15 3.24 1r63A12 PHE 44 HB3 0.01 0.07 -0.00 -0.04 3.06 3.09 1r63A12 PHE 44 HD2 0.01 0.01 -0.03 -0.04 7.28 7.23 1r63A12 PHE 44 HE2 0.01 0.03 -0.07 -0.04 7.38 7.31 1r63A12 PHE 44 HZ 0.01 0.14 -0.12 -0.04 7.32 7.31 1r63A12 LEU 45 H -0.09 0.63 -0.52 -0.55 8.37 7.84 1r63A12 LEU 45 HA -0.06 0.05 0.30 -0.75 4.35 3.89 1r63A12 LEU 45 HB2 -0.11 0.20 0.00 -0.04 1.64 1.69 1r63A12 LEU 45 HB3 -0.04 0.03 0.10 -0.04 1.64 1.70 1r63A12 LEU 45 HG 0.01 -0.13 -0.12 -0.04 1.64 1.36 1r63A12 LEU 45 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 1r63A12 LEU 45 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.82 1r63A12 PRO 46 HA 0.04 0.02 0.51 -0.51 4.44 4.51 1r63A12 PRO 46 HB2 0.03 0.09 -0.01 -0.04 2.28 2.35 1r63A12 PRO 46 HB3 0.03 -0.00 0.12 -0.04 2.02 2.12 1r63A12 PRO 46 HG2 0.04 0.05 0.06 -0.04 2.03 2.14 1r63A12 PRO 46 HG3 0.02 0.08 0.08 -0.04 2.03 2.17 1r63A12 PRO 46 HD2 0.02 0.15 0.17 -0.04 3.68 3.97 1r63A12 PRO 46 HD3 0.01 0.14 0.15 -0.04 3.65 3.91 1r63A12 GLU 47 H 0.09 0.11 -0.34 -0.55 8.60 7.92 1r63A12 GLU 47 HA 0.06 0.10 0.40 -0.75 4.29 4.10 1r63A12 GLU 47 HB2 0.18 -0.04 0.09 -0.04 2.09 2.27 1r63A12 GLU 47 HB3 0.07 0.32 0.16 -0.04 1.99 2.50 1r63A12 GLU 47 HG2 0.06 0.14 0.05 -0.04 2.34 2.55 1r63A12 GLU 47 HG3 0.06 -0.03 0.00 -0.04 2.34 2.33 1r63A12 LEU 48 H 0.18 0.54 -0.21 -0.55 8.37 8.34 1r63A12 LEU 48 HA 0.14 0.00 0.42 -0.75 4.35 4.16 1r63A12 LEU 48 HB2 0.36 -0.02 0.05 -0.04 1.64 1.99 1r63A12 LEU 48 HB3 0.13 0.16 0.11 -0.04 1.64 2.00 1r63A12 LEU 48 HG 0.15 0.01 -0.24 -0.04 1.64 1.52 1r63A12 LEU 48 HD13 0.18 -0.02 -0.05 -0.04 0.93 0.99 1r63A12 LEU 48 HD23 0.12 -0.01 -0.10 -0.04 0.89 0.86 1r63A12 ALA 49 H 0.08 0.43 -0.31 -0.55 8.40 8.06 1r63A12 ALA 49 HA 0.07 -0.04 0.18 -0.75 4.34 3.80 1r63A12 ALA 49 HB3 0.05 0.02 -0.08 -0.04 1.41 1.36 1r63A12 SER 50 H 0.04 0.56 -0.11 -0.55 8.46 8.40 1r63A12 SER 50 HA -0.00 0.00 0.36 -0.75 4.49 4.09 1r63A12 SER 50 HB2 0.02 0.15 0.12 -0.04 3.95 4.19 1r63A12 SER 50 HB3 0.01 -0.03 0.05 -0.04 3.93 3.92 1r63A12 ALA 51 H 0.04 0.56 -0.19 -0.55 8.40 8.26 1r63A12 ALA 51 HA 0.01 0.02 0.27 -0.75 4.34 3.88 1r63A12 ALA 51 HB3 0.03 -0.00 -0.04 -0.04 1.41 1.36 1r63A12 LEU 52 H 0.03 0.60 -0.15 -0.55 8.37 8.30 1r63A12 LEU 52 HA -0.00 0.07 0.47 -0.75 4.35 4.13 1r63A12 LEU 52 HB2 0.05 0.06 -0.02 -0.04 1.64 1.70 1r63A12 LEU 52 HB3 0.01 -0.04 -0.05 -0.04 1.64 1.53 1r63A12 LEU 52 HG 0.07 -0.03 -0.08 -0.04 1.64 1.56 1r63A12 LEU 52 HD13 0.17 -0.02 -0.08 -0.04 0.93 0.95 1r63A12 LEU 52 HD23 0.05 0.01 -0.16 -0.04 0.89 0.75 1r63A12 GLY 53 H -0.04 0.35 -0.32 -0.55 8.43 7.88 1r63A12 GLY 53 HA2 -0.07 0.01 0.32 -0.51 4.01 3.76 1r63A12 GLY 53 HA3 -0.09 0.03 0.45 -0.51 4.01 3.90 1r63A12 VAL 54 H -0.09 0.63 0.16 -0.55 8.24 8.39 1r63A12 VAL 54 HA -0.31 0.09 0.52 -0.75 4.13 3.68 1r63A12 VAL 54 HB -0.51 -0.23 0.11 -0.04 2.12 1.46 1r63A12 VAL 54 HG13 -1.27 0.05 -0.24 -0.04 0.97 -0.53 1r63A12 VAL 54 HG23 0.03 0.00 -0.21 -0.04 0.95 0.73 1r63A12 SER 55 H -0.01 0.09 0.13 -0.55 8.46 8.12 1r63A12 SER 55 HA 0.03 0.24 0.80 -0.75 4.49 4.81 1r63A12 SER 55 HB2 0.07 -0.14 0.11 -0.04 3.95 3.95 1r63A12 SER 55 HB3 0.03 0.18 0.07 -0.04 3.93 4.17 1r63A12 VAL 56 H 0.05 0.21 0.15 -0.55 8.24 8.10 1r63A12 VAL 56 HA 0.07 0.16 0.43 -0.75 4.13 4.04 1r63A12 VAL 56 HB 0.04 -0.05 0.14 -0.04 2.12 2.20 1r63A12 VAL 56 HG13 0.02 0.03 -0.14 -0.04 0.97 0.84 1r63A12 VAL 56 HG23 0.03 0.02 -0.00 -0.04 0.95 0.95 1r63A12 ASP 57 H 0.07 0.09 -0.14 -0.55 8.40 7.88 1r63A12 ASP 57 HA 0.05 0.12 0.28 -0.75 4.63 4.32 1r63A12 ASP 57 HB2 0.09 -0.04 0.08 -0.04 2.71 2.79 1r63A12 ASP 57 HB3 0.06 0.08 -0.01 -0.04 2.70 2.79 1r63A12 TRP 58 H 0.27 0.01 -0.17 -0.55 7.97 7.53 1r63A12 TRP 58 HA -0.00 -0.20 0.47 -0.75 4.62 4.13 1r63A12 TRP 58 HB2 0.00 -0.06 0.14 -0.04 3.23 3.28 1r63A12 TRP 58 HB3 0.00 0.01 0.14 -0.04 3.23 3.35 1r63A12 TRP 58 HD1 0.00 -0.12 0.05 -0.04 7.22 7.11 1r63A12 TRP 58 HE1 0.00 0.05 -0.02 -0.04 10.20 10.19 1r63A12 TRP 58 HE3 0.01 0.02 -0.32 -0.04 7.59 7.25 1r63A12 TRP 58 HZ2 0.00 0.02 -0.04 -0.04 7.44 7.38 1r63A12 TRP 58 HZ3 0.01 0.01 -0.20 -0.04 7.13 6.92 1r63A12 TRP 58 HH2 0.01 0.09 -0.06 -0.04 7.19 7.18 1r63A12 LEU 59 H 0.33 0.43 -0.28 -0.55 8.37 8.31 1r63A12 LEU 59 HA 0.06 0.04 0.40 -0.75 4.35 4.10 1r63A12 LEU 59 HB2 0.13 0.06 0.12 -0.04 1.64 1.91 1r63A12 LEU 59 HB3 0.08 -0.01 -0.07 -0.04 1.64 1.60 1r63A12 LEU 59 HG 0.45 -0.04 -0.10 -0.04 1.64 1.91 1r63A12 LEU 59 HD13 0.14 -0.01 -0.29 -0.04 0.93 0.72 1r63A12 LEU 59 HD23 0.28 0.00 -0.12 -0.04 0.89 1.02 1r63A12 LEU 60 H 0.04 0.43 -0.20 -0.55 8.37 8.09 1r63A12 LEU 60 HA -0.04 0.09 0.47 -0.75 4.35 4.12 1r63A12 LEU 60 HB2 0.00 0.01 0.06 -0.04 1.64 1.67 1r63A12 LEU 60 HB3 0.00 -0.16 0.20 -0.04 1.64 1.64 1r63A12 LEU 60 HG -0.03 0.02 -0.00 -0.04 1.64 1.59 1r63A12 LEU 60 HD13 -0.01 -0.04 -0.04 -0.04 0.93 0.80 1r63A12 LEU 60 HD23 -0.03 -0.00 -0.18 -0.04 0.89 0.64 1r63A12 ASN 61 H -0.02 0.31 0.16 -0.55 8.53 8.42 1r63A12 ASN 61 HA -0.06 0.09 0.36 -0.75 4.76 4.39 1r63A12 ASN 61 HB2 -0.04 0.03 0.03 -0.04 2.88 2.86 1r63A12 ASN 61 HB3 -0.02 -0.10 0.04 -0.04 2.79 2.67 1r63A12 ASN 61 HD21 0.01 -0.05 0.05 -0.04 7.03 7.00 1r63A12 ASN 61 HD22 0.03 -0.17 -0.18 -0.04 7.74 7.37 1r63A12 GLY 62 H -0.09 0.16 -0.04 -0.55 8.43 7.91 1r63A12 GLY 62 HA2 -0.57 -0.08 0.47 -0.51 4.01 3.33 1r63A12 GLY 62 HA3 -0.34 0.17 0.77 -0.51 4.01 4.10 1r63A12 THR 63 H 0.06 -0.03 0.00 -0.55 8.28 7.76 1r63A12 THR 63 HA 0.03 0.20 0.32 -0.75 4.39 4.19 1r63A12 THR 63 HB 0.11 0.06 0.02 -0.04 4.32 4.47 1r63A12 THR 63 HG23 0.09 -0.01 -0.21 -0.04 1.22 1.05