============================================================================= 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 -14.709 2.483 13.879 -99.200 -91.000 TRP 58 1.040 -1.715 -4.632 22.205 -99.200 -91.000 TRP6 58 1.020 -3.452 -3.278 23.045 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r69A1 SER 1 HA -0.11 0.12 0.17 -0.75 4.49 3.91 1r69A1 SER 1 HB2 -0.07 -0.09 0.18 -0.04 3.95 3.94 1r69A1 SER 1 HB3 -0.06 0.07 0.10 -0.04 3.93 4.01 1r69A1 ILE 2 H -0.10 0.16 0.16 -0.55 8.25 7.93 1r69A1 ILE 2 HA -0.17 0.19 0.51 -0.75 4.18 3.96 1r69A1 ILE 2 HB -0.10 0.15 0.06 -0.04 1.89 1.96 1r69A1 ILE 2 HG12 -0.02 -0.00 -0.21 -0.04 1.49 1.22 1r69A1 ILE 2 HG13 -0.05 -0.08 0.04 -0.04 1.21 1.08 1r69A1 ILE 2 HG23 -0.06 0.03 0.16 -0.04 0.93 1.01 1r69A1 ILE 2 HD13 -0.03 -0.00 -0.10 -0.04 0.88 0.71 1r69A1 SER 3 H -0.05 0.11 -0.10 -0.55 8.46 7.88 1r69A1 SER 3 HA -0.00 0.06 0.41 -0.75 4.49 4.20 1r69A1 SER 3 HB2 -0.00 0.15 0.07 -0.04 3.95 4.13 1r69A1 SER 3 HB3 -0.01 0.19 0.21 -0.04 3.93 4.27 1r69A1 SER 4 H -0.04 0.21 -0.20 -0.55 8.46 7.88 1r69A1 SER 4 HA 0.00 0.05 0.55 -0.75 4.49 4.34 1r69A1 SER 4 HB2 -0.00 -0.04 0.09 -0.04 3.95 3.97 1r69A1 SER 4 HB3 -0.02 -0.02 0.09 -0.04 3.93 3.94 1r69A1 ARG 5 H -0.10 0.56 -0.10 -0.55 8.46 8.27 1r69A1 ARG 5 HA 0.04 0.02 0.40 -0.75 4.34 4.04 1r69A1 ARG 5 HB2 -0.35 0.13 0.13 -0.04 1.90 1.76 1r69A1 ARG 5 HB3 -0.64 -0.09 -0.04 -0.04 1.80 0.99 1r69A1 ARG 5 HG2 -0.39 -0.09 0.00 -0.04 1.67 1.16 1r69A1 ARG 5 HG3 -0.31 0.12 0.02 -0.04 1.67 1.45 1r69A1 ARG 5 HD2 -2.29 -0.10 -0.10 -0.04 3.22 0.69 1r69A1 ARG 5 HD3 -1.04 -0.08 -0.03 -0.04 3.22 2.03 1r69A1 VAL 6 H -0.00 0.51 -0.25 -0.55 8.24 7.95 1r69A1 VAL 6 HA 0.12 0.05 0.47 -0.75 4.13 4.01 1r69A1 VAL 6 HB 0.04 0.10 0.12 -0.04 2.12 2.34 1r69A1 VAL 6 HG13 0.07 -0.03 -0.16 -0.04 0.97 0.81 1r69A1 VAL 6 HG23 0.06 0.03 -0.02 -0.04 0.95 0.97 1r69A1 LYS 7 H 0.04 0.49 -0.13 -0.55 8.42 8.26 1r69A1 LYS 7 HA 0.04 -0.02 0.43 -0.75 4.32 4.01 1r69A1 LYS 7 HB2 0.02 0.14 0.21 -0.04 1.87 2.21 1r69A1 LYS 7 HB3 0.03 0.08 0.20 -0.04 1.79 2.06 1r69A1 LYS 7 HG2 0.03 -0.02 -0.06 -0.04 1.46 1.37 1r69A1 LYS 7 HG3 0.02 -0.08 0.06 -0.04 1.46 1.43 1r69A1 LYS 7 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 1r69A1 LYS 7 HD3 0.02 -0.05 0.00 -0.04 1.68 1.61 1r69A1 LYS 7 HE2 0.02 0.10 0.07 -0.04 2.99 3.13 1r69A1 LYS 7 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1r69A1 SER 8 H 0.07 0.62 -0.10 -0.55 8.46 8.51 1r69A1 SER 8 HA 0.06 -0.03 0.34 -0.75 4.49 4.11 1r69A1 SER 8 HB2 0.09 0.05 0.12 -0.04 3.95 4.16 1r69A1 SER 8 HB3 0.17 0.09 0.11 -0.04 3.93 4.26 1r69A1 LYS 9 H 0.16 0.41 -0.30 -0.55 8.42 8.13 1r69A1 LYS 9 HA 0.06 0.05 0.53 -0.75 4.32 4.21 1r69A1 LYS 9 HB2 0.18 0.07 0.14 -0.04 1.87 2.22 1r69A1 LYS 9 HB3 0.08 0.03 -0.05 -0.04 1.79 1.80 1r69A1 LYS 9 HG2 0.29 -0.00 0.03 -0.04 1.46 1.73 1r69A1 LYS 9 HG3 0.18 -0.04 -0.02 -0.04 1.46 1.53 1r69A1 LYS 9 HD2 -0.10 0.20 0.01 -0.04 1.69 1.75 1r69A1 LYS 9 HD3 -0.03 -0.06 0.06 -0.04 1.68 1.61 1r69A1 LYS 9 HE2 -0.16 -0.04 -0.04 -0.04 2.99 2.71 1r69A1 LYS 9 HE3 -0.77 -0.05 -0.04 -0.04 2.99 2.08 1r69A1 ARG 10 H 0.07 0.61 -0.05 -0.55 8.46 8.54 1r69A1 ARG 10 HA 0.03 0.07 0.45 -0.75 4.34 4.13 1r69A1 ARG 10 HB2 0.02 -0.08 0.01 -0.04 1.90 1.82 1r69A1 ARG 10 HB3 0.04 -0.01 0.06 -0.04 1.80 1.84 1r69A1 ARG 10 HG2 0.04 0.14 0.02 -0.04 1.67 1.83 1r69A1 ARG 10 HG3 0.03 0.09 0.07 -0.04 1.67 1.82 1r69A1 ARG 10 HD2 0.02 0.08 -0.42 -0.04 3.22 2.86 1r69A1 ARG 10 HD3 0.02 -0.09 -0.19 -0.04 3.22 2.92 1r69A1 ILE 11 H 0.04 0.55 -0.23 -0.55 8.25 8.06 1r69A1 ILE 11 HA 0.02 -0.01 0.47 -0.75 4.18 3.91 1r69A1 ILE 11 HB 0.03 0.14 0.12 -0.04 1.89 2.14 1r69A1 ILE 11 HG12 0.02 -0.06 0.02 -0.04 1.49 1.43 1r69A1 ILE 11 HG13 0.02 0.05 0.06 -0.04 1.21 1.30 1r69A1 ILE 11 HG23 0.02 -0.02 -0.06 -0.04 0.93 0.82 1r69A1 ILE 11 HD13 0.02 -0.03 -0.04 -0.04 0.88 0.79 1r69A1 GLN 12 H 0.03 0.39 -0.17 -0.55 8.47 8.18 1r69A1 GLN 12 HA 0.01 -0.01 0.41 -0.75 4.36 4.01 1r69A1 GLN 12 HB2 0.02 0.04 0.18 -0.04 2.15 2.35 1r69A1 GLN 12 HB3 0.01 0.15 0.16 -0.04 2.02 2.30 1r69A1 GLN 12 HG2 -0.01 0.02 -0.03 -0.04 2.40 2.33 1r69A1 GLN 12 HG3 -0.01 -0.07 0.09 -0.04 2.39 2.37 1r69A1 GLN 12 HE21 -0.06 -0.03 0.00 -0.04 6.97 6.84 1r69A1 GLN 12 HE22 -0.03 -0.03 0.01 -0.04 7.69 7.60 1r69A1 LEU 13 H 0.01 0.31 -0.47 -0.55 8.37 7.67 1r69A1 LEU 13 HA -0.00 0.08 0.66 -0.75 4.35 4.33 1r69A1 LEU 13 HB2 0.01 0.07 0.12 -0.04 1.64 1.80 1r69A1 LEU 13 HB3 0.00 -0.07 0.07 -0.04 1.64 1.60 1r69A1 LEU 13 HG -0.00 0.07 -0.03 -0.04 1.64 1.64 1r69A1 LEU 13 HD13 0.01 0.01 -0.04 -0.04 0.93 0.86 1r69A1 LEU 13 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1r69A1 GLY 14 H 0.01 0.31 -0.33 -0.55 8.43 7.86 1r69A1 GLY 14 HA2 0.01 0.04 0.30 -0.51 4.01 3.84 1r69A1 GLY 14 HA3 0.00 -0.00 0.44 -0.51 4.01 3.95 1r69A1 LEU 15 H 0.01 0.70 0.08 -0.55 8.37 8.61 1r69A1 LEU 15 HA 0.00 0.06 0.85 -0.75 4.35 4.51 1r69A1 LEU 15 HB2 0.01 -0.00 0.05 -0.04 1.64 1.65 1r69A1 LEU 15 HB3 0.00 -0.10 -0.04 -0.04 1.64 1.45 1r69A1 LEU 15 HG 0.01 0.11 -0.35 -0.04 1.64 1.36 1r69A1 LEU 15 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 1r69A1 LEU 15 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.72 1r69A1 ASN 16 H 0.00 0.05 0.16 -0.55 8.53 8.19 1r69A1 ASN 16 HA 0.01 0.24 0.65 -0.75 4.76 4.91 1r69A1 ASN 16 HB2 0.00 -0.05 0.18 -0.04 2.88 2.97 1r69A1 ASN 16 HB3 0.00 0.15 0.03 -0.04 2.79 2.93 1r69A1 ASN 16 HD21 -0.00 0.02 0.02 -0.04 7.03 7.03 1r69A1 ASN 16 HD22 0.00 0.09 0.02 -0.04 7.74 7.81 1r69A1 GLN 17 H 0.00 0.21 0.13 -0.55 8.47 8.27 1r69A1 GLN 17 HA 0.00 0.17 0.36 -0.75 4.36 4.14 1r69A1 GLN 17 HB2 0.00 -0.01 0.10 -0.04 2.15 2.19 1r69A1 GLN 17 HB3 -0.00 0.00 -0.01 -0.04 2.02 1.97 1r69A1 GLN 17 HG2 0.01 0.06 -0.04 -0.04 2.40 2.39 1r69A1 GLN 17 HG3 0.01 0.01 0.04 -0.04 2.39 2.41 1r69A1 GLN 17 HE21 0.01 0.04 -0.02 -0.04 6.97 6.96 1r69A1 GLN 17 HE22 0.02 0.06 -0.04 -0.04 7.69 7.68 1r69A1 ALA 18 H -0.01 0.12 -0.13 -0.55 8.40 7.84 1r69A1 ALA 18 HA -0.02 0.06 0.48 -0.75 4.34 4.11 1r69A1 ALA 18 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 1r69A1 GLU 19 H -0.01 0.07 -0.25 -0.55 8.60 7.87 1r69A1 GLU 19 HA -0.01 0.10 0.44 -0.75 4.29 4.07 1r69A1 GLU 19 HB2 -0.00 0.02 0.14 -0.04 2.09 2.20 1r69A1 GLU 19 HB3 -0.01 0.13 0.00 -0.04 1.99 2.08 1r69A1 GLU 19 HG2 -0.01 0.06 0.04 -0.04 2.34 2.40 1r69A1 GLU 19 HG3 -0.01 -0.14 0.05 -0.04 2.34 2.20 1r69A1 LEU 20 H -0.01 0.33 -0.22 -0.55 8.37 7.93 1r69A1 LEU 20 HA -0.02 0.14 0.43 -0.75 4.35 4.15 1r69A1 LEU 20 HB2 0.00 0.08 -0.02 -0.04 1.64 1.66 1r69A1 LEU 20 HB3 -0.01 0.00 0.03 -0.04 1.64 1.62 1r69A1 LEU 20 HG -0.02 -0.07 -0.19 -0.04 1.64 1.32 1r69A1 LEU 20 HD13 0.01 0.02 -0.05 -0.04 0.93 0.87 1r69A1 LEU 20 HD23 0.03 0.00 -0.08 -0.04 0.89 0.80 1r69A1 ALA 21 H -0.04 0.43 -0.23 -0.55 8.40 8.02 1r69A1 ALA 21 HA -0.13 -0.02 0.31 -0.75 4.34 3.74 1r69A1 ALA 21 HB3 -0.06 0.06 -0.12 -0.04 1.41 1.25 1r69A1 GLN 22 H -0.04 0.44 -0.16 -0.55 8.47 8.17 1r69A1 GLN 22 HA -0.04 0.03 0.40 -0.75 4.36 4.00 1r69A1 GLN 22 HB2 -0.02 0.09 0.12 -0.04 2.15 2.29 1r69A1 GLN 22 HB3 -0.02 0.01 0.01 -0.04 2.02 1.97 1r69A1 GLN 22 HG2 -0.02 -0.02 0.04 -0.04 2.40 2.35 1r69A1 GLN 22 HG3 -0.03 0.00 0.08 -0.04 2.39 2.40 1r69A1 GLN 22 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1r69A1 GLN 22 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.64 1r69A1 LYS 23 H -0.04 0.31 -0.36 -0.55 8.42 7.77 1r69A1 LYS 23 HA -0.02 0.05 0.48 -0.75 4.32 4.08 1r69A1 LYS 23 HB2 -0.02 0.04 0.16 -0.04 1.87 2.01 1r69A1 LYS 23 HB3 -0.01 -0.01 0.00 -0.04 1.79 1.73 1r69A1 LYS 23 HG2 -0.01 -0.07 0.01 -0.04 1.46 1.35 1r69A1 LYS 23 HG3 -0.01 0.02 0.01 -0.04 1.46 1.44 1r69A1 LYS 23 HD2 -0.00 0.06 0.02 -0.04 1.69 1.73 1r69A1 LYS 23 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.66 1r69A1 LYS 23 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1r69A1 LYS 23 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1r69A1 VAL 24 H -0.08 0.37 -0.19 -0.55 8.24 7.79 1r69A1 VAL 24 HA -0.05 0.07 0.49 -0.75 4.13 3.89 1r69A1 VAL 24 HB -0.23 0.01 0.10 -0.04 2.12 1.96 1r69A1 VAL 24 HG13 -0.42 -0.05 -0.15 -0.04 0.97 0.31 1r69A1 VAL 24 HG23 -0.04 0.03 -0.09 -0.04 0.95 0.81 1r69A1 GLY 25 H -0.10 0.48 -0.07 -0.55 8.43 8.19 1r69A1 GLY 25 HA2 -0.06 0.04 0.28 -0.51 4.01 3.76 1r69A1 GLY 25 HA3 -0.05 0.08 0.59 -0.51 4.01 4.12 1r69A1 THR 26 H -0.16 0.45 0.13 -0.55 8.28 8.15 1r69A1 THR 26 HA -0.10 0.18 0.77 -0.75 4.39 4.49 1r69A1 THR 26 HB -0.57 0.07 -0.16 -0.04 4.32 3.62 1r69A1 THR 26 HG23 -0.57 0.05 -0.09 -0.04 1.22 0.57 1r69A1 THR 27 H -0.06 0.07 0.13 -0.55 8.28 7.88 1r69A1 THR 27 HA -0.03 0.23 0.65 -0.75 4.39 4.48 1r69A1 THR 27 HB -0.00 -0.04 0.13 -0.04 4.32 4.37 1r69A1 THR 27 HG23 -0.00 0.06 0.00 -0.04 1.22 1.24 1r69A1 GLN 28 H -0.02 0.23 0.17 -0.55 8.47 8.30 1r69A1 GLN 28 HA -0.02 0.16 0.42 -0.75 4.36 4.16 1r69A1 GLN 28 HB2 -0.01 0.08 0.14 -0.04 2.15 2.31 1r69A1 GLN 28 HB3 -0.01 0.02 0.09 -0.04 2.02 2.09 1r69A1 GLN 28 HG2 -0.01 -0.01 -0.10 -0.04 2.40 2.24 1r69A1 GLN 28 HG3 -0.01 0.03 -0.01 -0.04 2.39 2.36 1r69A1 GLN 28 HE21 0.00 0.07 -0.06 -0.04 6.97 6.94 1r69A1 GLN 28 HE22 0.00 -0.09 -0.06 -0.04 7.69 7.49 1r69A1 GLN 29 H 0.00 0.12 -0.08 -0.55 8.47 7.96 1r69A1 GLN 29 HA 0.01 0.10 0.35 -0.75 4.36 4.07 1r69A1 GLN 29 HB2 0.01 0.05 0.08 -0.04 2.15 2.25 1r69A1 GLN 29 HB3 0.01 -0.01 0.03 -0.04 2.02 2.01 1r69A1 GLN 29 HG2 0.02 -0.01 -0.19 -0.04 2.40 2.18 1r69A1 GLN 29 HG3 0.01 0.03 0.03 -0.04 2.39 2.42 1r69A1 GLN 29 HE21 0.01 0.05 -0.02 -0.04 6.97 6.97 1r69A1 GLN 29 HE22 0.01 0.00 -0.02 -0.04 7.69 7.65 1r69A1 SER 30 H 0.02 0.11 -0.39 -0.55 8.46 7.65 1r69A1 SER 30 HA 0.09 0.09 0.37 -0.75 4.49 4.29 1r69A1 SER 30 HB2 0.01 0.14 0.06 -0.04 3.95 4.11 1r69A1 SER 30 HB3 0.31 0.03 -0.05 -0.04 3.93 4.18 1r69A1 ILE 31 H 0.01 0.33 -0.26 -0.55 8.25 7.78 1r69A1 ILE 31 HA 0.08 0.09 0.43 -0.75 4.18 4.02 1r69A1 ILE 31 HB -0.00 0.11 0.13 -0.04 1.89 2.08 1r69A1 ILE 31 HG12 -0.07 0.12 0.02 -0.04 1.49 1.51 1r69A1 ILE 31 HG13 -0.05 0.03 -0.05 -0.04 1.21 1.10 1r69A1 ILE 31 HG23 0.02 -0.00 -0.09 -0.04 0.93 0.81 1r69A1 ILE 31 HD13 -0.11 -0.00 -0.15 -0.04 0.88 0.58 1r69A1 GLU 32 H 0.02 0.37 -0.13 -0.55 8.60 8.31 1r69A1 GLU 32 HA 0.02 0.06 0.39 -0.75 4.29 4.01 1r69A1 GLU 32 HB2 0.02 0.10 0.14 -0.04 2.09 2.31 1r69A1 GLU 32 HB3 0.01 0.02 -0.03 -0.04 1.99 1.95 1r69A1 GLU 32 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.29 1r69A1 GLU 32 HG3 0.01 0.15 -0.07 -0.04 2.34 2.39 1r69A1 GLN 33 H 0.04 0.47 -0.20 -0.55 8.47 8.23 1r69A1 GLN 33 HA 0.02 0.07 0.41 -0.75 4.36 4.11 1r69A1 GLN 33 HB2 0.05 0.08 0.09 -0.04 2.15 2.33 1r69A1 GLN 33 HB3 0.02 -0.05 -0.06 -0.04 2.02 1.89 1r69A1 GLN 33 HG2 0.02 0.00 -0.00 -0.04 2.40 2.37 1r69A1 GLN 33 HG3 0.02 0.05 0.05 -0.04 2.39 2.47 1r69A1 GLN 33 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.87 1r69A1 GLN 33 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 1r69A1 LEU 34 H 0.06 0.35 -0.35 -0.55 8.37 7.89 1r69A1 LEU 34 HA 0.02 0.17 0.63 -0.75 4.35 4.42 1r69A1 LEU 34 HB2 0.08 -0.05 0.05 -0.04 1.64 1.67 1r69A1 LEU 34 HB3 0.11 0.11 0.19 -0.04 1.64 2.01 1r69A1 LEU 34 HG 0.08 0.03 -0.12 -0.04 1.64 1.59 1r69A1 LEU 34 HD13 0.01 0.02 -0.12 -0.04 0.93 0.79 1r69A1 LEU 34 HD23 0.17 -0.02 -0.09 -0.04 0.89 0.91 1r69A1 GLU 35 H 0.03 0.43 -0.13 -0.55 8.60 8.39 1r69A1 GLU 35 HA 0.02 0.07 0.57 -0.75 4.29 4.19 1r69A1 GLU 35 HB2 0.02 0.04 0.14 -0.04 2.09 2.25 1r69A1 GLU 35 HB3 0.02 -0.02 0.11 -0.04 1.99 2.06 1r69A1 GLU 35 HG2 0.03 0.02 0.03 -0.04 2.34 2.38 1r69A1 GLU 35 HG3 0.04 0.16 0.06 -0.04 2.34 2.55 1r69A1 ASN 36 H 0.01 0.20 -0.43 -0.55 8.53 7.76 1r69A1 ASN 36 HA 0.00 0.15 0.65 -0.75 4.76 4.81 1r69A1 ASN 36 HB2 0.01 -0.03 0.08 -0.04 2.88 2.90 1r69A1 ASN 36 HB3 0.00 -0.02 0.15 -0.04 2.79 2.88 1r69A1 ASN 36 HD21 0.01 -0.06 -0.04 -0.04 7.03 6.89 1r69A1 ASN 36 HD22 0.01 -0.04 -0.05 -0.04 7.74 7.62 1r69A1 GLY 37 H 0.00 0.26 -0.48 -0.55 8.43 7.66 1r69A1 GLY 37 HA2 -0.01 0.05 0.27 -0.51 4.01 3.81 1r69A1 GLY 37 HA3 -0.01 0.03 0.35 -0.51 4.01 3.88 1r69A1 LYS 38 H 0.00 0.53 -0.09 -0.55 8.42 8.32 1r69A1 LYS 38 HA -0.01 0.13 0.56 -0.75 4.32 4.26 1r69A1 LYS 38 HB2 0.01 0.00 0.12 -0.04 1.87 1.96 1r69A1 LYS 38 HB3 0.00 -0.08 -0.02 -0.04 1.79 1.65 1r69A1 LYS 38 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.44 1r69A1 LYS 38 HG3 0.00 0.12 -0.09 -0.04 1.46 1.45 1r69A1 LYS 38 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.60 1r69A1 LYS 38 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 1r69A1 LYS 38 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 1r69A1 LYS 38 HE3 0.00 0.07 -0.02 -0.04 2.99 3.00 1r69A1 THR 39 H -0.00 0.33 -0.12 -0.55 8.28 7.93 1r69A1 THR 39 HA -0.03 0.09 0.69 -0.75 4.39 4.38 1r69A1 THR 39 HB -0.05 -0.06 -0.06 -0.04 4.32 4.11 1r69A1 THR 39 HG23 0.00 0.00 -0.21 -0.04 1.22 0.97 1r69A1 LYS 40 H -0.04 0.10 0.07 -0.55 8.42 8.00 1r69A1 LYS 40 HA -0.05 0.21 0.93 -0.75 4.32 4.66 1r69A1 LYS 40 HB2 -0.04 -0.01 0.03 -0.04 1.87 1.81 1r69A1 LYS 40 HB3 -0.05 0.03 0.05 -0.04 1.79 1.79 1r69A1 LYS 40 HG2 -0.04 -0.02 0.02 -0.04 1.46 1.38 1r69A1 LYS 40 HG3 -0.03 0.00 -0.35 -0.04 1.46 1.04 1r69A1 LYS 40 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 1r69A1 LYS 40 HD3 -0.03 0.04 -0.02 -0.04 1.68 1.63 1r69A1 LYS 40 HE2 -0.03 -0.09 -0.05 -0.04 2.99 2.78 1r69A1 LYS 40 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.89 1r69A1 ARG 41 H -0.08 -0.03 -0.04 -0.55 8.46 7.76 1r69A1 ARG 41 HA -0.10 0.24 0.78 -0.75 4.34 4.51 1r69A1 ARG 41 HB2 -0.06 -0.04 0.16 -0.04 1.90 1.92 1r69A1 ARG 41 HB3 -0.07 0.05 0.10 -0.04 1.80 1.84 1r69A1 ARG 41 HG2 -0.05 0.21 -0.39 -0.04 1.67 1.39 1r69A1 ARG 41 HG3 -0.05 -0.08 -0.18 -0.04 1.67 1.33 1r69A1 ARG 41 HD2 -0.04 0.02 -0.05 -0.04 3.22 3.12 1r69A1 ARG 41 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.11 1r69A1 PRO 42 HA -0.32 0.06 0.39 -0.51 4.44 4.07 1r69A1 PRO 42 HB2 -2.15 -0.13 -0.07 -0.04 2.28 -0.10 1r69A1 PRO 42 HB3 -0.66 0.06 -0.00 -0.04 2.02 1.38 1r69A1 PRO 42 HG2 -0.48 -0.00 -0.19 -0.04 2.03 1.31 1r69A1 PRO 42 HG3 -0.32 0.11 -0.14 -0.04 2.03 1.65 1r69A1 PRO 42 HD2 -0.16 0.25 -0.16 -0.04 3.68 3.57 1r69A1 PRO 42 HD3 -0.16 0.09 -0.41 -0.04 3.65 3.14 1r69A1 ARG 43 H -0.31 0.12 0.16 -0.55 8.46 7.88 1r69A1 ARG 43 HA -0.10 0.18 0.49 -0.75 4.34 4.15 1r69A1 ARG 43 HB2 0.00 0.05 0.10 -0.04 1.90 2.01 1r69A1 ARG 43 HB3 -0.03 0.04 0.13 -0.04 1.80 1.89 1r69A1 ARG 43 HG2 0.06 0.03 0.04 -0.04 1.67 1.77 1r69A1 ARG 43 HG3 0.06 -0.15 0.11 -0.04 1.67 1.66 1r69A1 ARG 43 HD2 0.16 0.04 -0.48 -0.04 3.22 2.90 1r69A1 ARG 43 HD3 0.09 0.04 -0.08 -0.04 3.22 3.22 1r69A1 PHE 44 H -0.68 -0.00 -0.22 -0.55 8.34 6.89 1r69A1 PHE 44 HA 0.01 0.21 0.60 -0.75 4.62 4.68 1r69A1 PHE 44 HB2 0.01 0.04 0.11 -0.04 3.15 3.27 1r69A1 PHE 44 HB3 0.01 0.08 -0.01 -0.04 3.06 3.09 1r69A1 PHE 44 HD2 0.01 0.00 -0.10 -0.04 7.28 7.15 1r69A1 PHE 44 HE2 0.01 0.02 -0.08 -0.04 7.38 7.28 1r69A1 PHE 44 HZ 0.00 0.05 -0.16 -0.04 7.32 7.18 1r69A1 LEU 45 H -0.08 0.36 -0.49 -0.55 8.37 7.62 1r69A1 LEU 45 HA 0.04 0.05 0.35 -0.75 4.35 4.04 1r69A1 LEU 45 HB2 -0.04 0.10 0.04 -0.04 1.64 1.70 1r69A1 LEU 45 HB3 -0.00 -0.04 -0.05 -0.04 1.64 1.50 1r69A1 LEU 45 HG -0.16 -0.04 -0.10 -0.04 1.64 1.30 1r69A1 LEU 45 HD13 -0.07 0.03 -0.01 -0.04 0.93 0.85 1r69A1 LEU 45 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 1r69A1 PRO 46 HA 0.05 0.05 0.48 -0.51 4.44 4.51 1r69A1 PRO 46 HB2 0.04 0.07 -0.00 -0.04 2.28 2.36 1r69A1 PRO 46 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 1r69A1 PRO 46 HG2 0.02 0.11 0.06 -0.04 2.03 2.19 1r69A1 PRO 46 HG3 0.02 0.02 0.05 -0.04 2.03 2.08 1r69A1 PRO 46 HD2 0.06 0.13 -0.01 -0.04 3.68 3.81 1r69A1 PRO 46 HD3 0.01 0.09 0.12 -0.04 3.65 3.83 1r69A1 GLU 47 H 0.10 0.17 -0.29 -0.55 8.60 8.03 1r69A1 GLU 47 HA 0.05 0.10 0.45 -0.75 4.29 4.14 1r69A1 GLU 47 HB2 0.12 0.06 0.03 -0.04 2.09 2.26 1r69A1 GLU 47 HB3 0.04 0.10 0.08 -0.04 1.99 2.17 1r69A1 GLU 47 HG2 0.05 0.18 0.06 -0.04 2.34 2.59 1r69A1 GLU 47 HG3 0.05 -0.03 0.02 -0.04 2.34 2.34 1r69A1 LEU 48 H 0.16 0.31 -0.27 -0.55 8.37 8.02 1r69A1 LEU 48 HA 0.10 0.06 0.46 -0.75 4.35 4.22 1r69A1 LEU 48 HB2 0.38 0.02 0.02 -0.04 1.64 2.01 1r69A1 LEU 48 HB3 0.17 0.09 0.11 -0.04 1.64 1.97 1r69A1 LEU 48 HG 0.13 0.02 -0.20 -0.04 1.64 1.55 1r69A1 LEU 48 HD13 0.12 -0.01 -0.04 -0.04 0.93 0.95 1r69A1 LEU 48 HD23 0.22 -0.02 -0.11 -0.04 0.89 0.94 1r69A1 ALA 49 H 0.09 0.46 -0.15 -0.55 8.40 8.26 1r69A1 ALA 49 HA 0.11 0.03 0.24 -0.75 4.34 3.97 1r69A1 ALA 49 HB3 0.08 0.08 -0.11 -0.04 1.41 1.42 1r69A1 SER 50 H 0.06 0.32 -0.28 -0.55 8.46 8.00 1r69A1 SER 50 HA 0.03 0.04 0.49 -0.75 4.49 4.29 1r69A1 SER 50 HB2 0.03 -0.02 0.11 -0.04 3.95 4.03 1r69A1 SER 50 HB3 0.03 0.07 0.16 -0.04 3.93 4.15 1r69A1 ALA 51 H 0.04 0.45 -0.20 -0.55 8.40 8.14 1r69A1 ALA 51 HA 0.01 0.06 0.46 -0.75 4.34 4.12 1r69A1 ALA 51 HB3 0.02 0.02 0.03 -0.04 1.41 1.43 1r69A1 LEU 52 H 0.05 0.27 -0.44 -0.55 8.37 7.70 1r69A1 LEU 52 HA 0.03 0.13 0.59 -0.75 4.35 4.35 1r69A1 LEU 52 HB2 0.10 0.04 0.02 -0.04 1.64 1.76 1r69A1 LEU 52 HB3 0.10 -0.05 0.02 -0.04 1.64 1.66 1r69A1 LEU 52 HG 0.08 0.11 -0.05 -0.04 1.64 1.75 1r69A1 LEU 52 HD13 0.14 -0.03 -0.05 -0.04 0.93 0.95 1r69A1 LEU 52 HD23 0.06 -0.01 -0.17 -0.04 0.89 0.73 1r69A1 GLY 53 H 0.02 0.21 -0.41 -0.55 8.43 7.70 1r69A1 GLY 53 HA2 -0.01 0.01 0.31 -0.51 4.01 3.81 1r69A1 GLY 53 HA3 -0.03 0.02 0.38 -0.51 4.01 3.87 1r69A1 VAL 54 H 0.03 0.73 0.05 -0.55 8.24 8.50 1r69A1 VAL 54 HA -0.07 0.12 0.75 -0.75 4.13 4.17 1r69A1 VAL 54 HB 0.14 -0.19 0.10 -0.04 2.12 2.13 1r69A1 VAL 54 HG13 -0.42 0.06 -0.17 -0.04 0.97 0.40 1r69A1 VAL 54 HG23 0.25 -0.01 -0.18 -0.04 0.95 0.97 1r69A1 SER 55 H 0.09 0.09 0.13 -0.55 8.46 8.22 1r69A1 SER 55 HA 0.07 0.20 0.58 -0.75 4.49 4.58 1r69A1 SER 55 HB2 0.08 -0.08 0.13 -0.04 3.95 4.05 1r69A1 SER 55 HB3 0.06 0.15 0.09 -0.04 3.93 4.18 1r69A1 VAL 56 H 0.07 0.19 0.16 -0.55 8.24 8.11 1r69A1 VAL 56 HA 0.08 0.17 0.49 -0.75 4.13 4.11 1r69A1 VAL 56 HB 0.04 -0.01 0.12 -0.04 2.12 2.23 1r69A1 VAL 56 HG13 0.02 0.02 -0.10 -0.04 0.97 0.86 1r69A1 VAL 56 HG23 0.05 0.04 -0.06 -0.04 0.95 0.94 1r69A1 ASP 57 H 0.08 0.07 -0.04 -0.55 8.40 7.96 1r69A1 ASP 57 HA 0.03 0.12 0.38 -0.75 4.63 4.41 1r69A1 ASP 57 HB2 0.08 -0.08 0.10 -0.04 2.71 2.78 1r69A1 ASP 57 HB3 0.07 0.15 -0.02 -0.04 2.70 2.85 1r69A1 TRP 58 H 0.26 0.04 -0.28 -0.55 7.97 7.44 1r69A1 TRP 58 HA 0.00 -0.13 0.31 -0.75 4.62 4.05 1r69A1 TRP 58 HB2 0.00 -0.04 0.04 -0.04 3.23 3.19 1r69A1 TRP 58 HB3 0.01 0.08 0.03 -0.04 3.23 3.31 1r69A1 TRP 58 HD1 0.00 -0.09 -0.22 -0.04 7.22 6.88 1r69A1 TRP 58 HE1 0.00 0.08 -0.07 -0.04 10.20 10.17 1r69A1 TRP 58 HE3 0.01 -0.01 -0.18 -0.04 7.59 7.37 1r69A1 TRP 58 HZ2 0.00 0.01 -0.04 -0.04 7.44 7.38 1r69A1 TRP 58 HZ3 0.01 0.05 -0.12 -0.04 7.13 7.03 1r69A1 TRP 58 HH2 0.01 0.09 0.01 -0.04 7.19 7.25 1r69A1 LEU 59 H 0.19 0.28 -0.32 -0.55 8.37 7.97 1r69A1 LEU 59 HA -0.40 0.06 0.29 -0.75 4.35 3.55 1r69A1 LEU 59 HB2 0.05 0.07 0.14 -0.04 1.64 1.86 1r69A1 LEU 59 HB3 -0.02 -0.00 -0.07 -0.04 1.64 1.51 1r69A1 LEU 59 HG 0.28 0.09 -0.05 -0.04 1.64 1.92 1r69A1 LEU 59 HD13 0.11 -0.02 -0.16 -0.04 0.93 0.82 1r69A1 LEU 59 HD23 0.13 0.01 -0.11 -0.04 0.89 0.87 1r69A1 LEU 60 H -0.06 0.39 -0.11 -0.55 8.37 8.05 1r69A1 LEU 60 HA -0.10 0.04 0.57 -0.75 4.35 4.10 1r69A1 LEU 60 HB2 -0.04 0.02 0.14 -0.04 1.64 1.73 1r69A1 LEU 60 HB3 -0.05 -0.02 0.01 -0.04 1.64 1.53 1r69A1 LEU 60 HG -0.03 0.02 0.07 -0.04 1.64 1.66 1r69A1 LEU 60 HD13 -0.02 -0.03 -0.03 -0.04 0.93 0.80 1r69A1 LEU 60 HD23 -0.06 -0.01 0.05 -0.04 0.89 0.83 1r69A1 ASN 61 H -0.11 0.58 0.05 -0.55 8.53 8.50 1r69A1 ASN 61 HA -0.09 0.18 0.88 -0.75 4.76 4.98 1r69A1 ASN 61 HB2 -0.03 -0.03 0.03 -0.04 2.88 2.81 1r69A1 ASN 61 HB3 -0.04 -0.00 0.02 -0.04 2.79 2.73 1r69A1 ASN 61 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.91 1r69A1 ASN 61 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.69 1r69A1 GLY 62 H -0.30 0.33 0.11 -0.55 8.43 8.03 1r69A1 GLY 62 HA2 -0.76 0.10 0.31 -0.51 4.01 3.16 1r69A1 GLY 62 HA3 -0.25 0.12 0.52 -0.51 4.01 3.90 1r69A1 THR 63 H -0.00 0.05 -0.23 -0.55 8.28 7.55 1r69A1 THR 63 HA 0.15 0.24 0.48 -0.75 4.39 4.51 1r69A1 THR 63 HB 0.03 -0.03 -0.12 -0.04 4.32 4.16 1r69A1 THR 63 HG23 0.05 -0.00 -0.01 -0.04 1.22 1.21