============================================================================= 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 57.800 15.629 6.493 -99.200 -91.000 TRP 58 1.040 74.191 15.466 2.774 -99.200 -91.000 TRP6 58 1.020 72.965 13.565 3.535 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2or1R1 SER 1 HA -0.08 0.10 0.16 -0.75 4.49 3.92 2or1R1 SER 1 HB2 -0.06 -0.12 0.20 -0.04 3.95 3.93 2or1R1 SER 1 HB3 -0.05 0.08 0.11 -0.04 3.93 4.04 2or1R1 ILE 2 H -0.09 0.12 0.20 -0.55 8.25 7.93 2or1R1 ILE 2 HA -0.20 0.43 1.03 -0.75 4.18 4.69 2or1R1 ILE 2 HB -0.15 0.21 0.03 -0.04 1.89 1.94 2or1R1 ILE 2 HG12 -0.09 0.01 -0.12 -0.04 1.49 1.25 2or1R1 ILE 2 HG13 -0.10 -0.08 -0.09 -0.04 1.21 0.89 2or1R1 ILE 2 HG23 -0.09 0.02 0.16 -0.04 0.93 0.98 2or1R1 ILE 2 HD13 -0.11 -0.00 -0.05 -0.04 0.88 0.68 2or1R1 SER 3 H -0.07 -0.01 0.05 -0.55 8.46 7.89 2or1R1 SER 3 HA -0.04 0.03 0.25 -0.75 4.49 3.98 2or1R1 SER 3 HB2 -0.02 0.25 0.20 -0.04 3.95 4.34 2or1R1 SER 3 HB3 -0.04 -0.14 0.18 -0.04 3.93 3.89 2or1R1 SER 4 H -0.07 0.08 -0.33 -0.55 8.46 7.60 2or1R1 SER 4 HA -0.02 0.24 1.00 -0.75 4.49 4.96 2or1R1 SER 4 HB2 -0.02 0.02 0.02 -0.04 3.95 3.92 2or1R1 SER 4 HB3 -0.04 0.11 0.10 -0.04 3.93 4.07 2or1R1 ARG 5 H -0.12 0.41 -0.06 -0.55 8.46 8.13 2or1R1 ARG 5 HA -0.05 -0.01 0.32 -0.75 4.34 3.85 2or1R1 ARG 5 HB2 -0.35 0.32 0.22 -0.04 1.90 2.05 2or1R1 ARG 5 HB3 -0.62 -0.06 -0.00 -0.04 1.80 1.07 2or1R1 ARG 5 HG2 -0.43 -0.11 0.08 -0.04 1.67 1.17 2or1R1 ARG 5 HG3 -0.29 0.04 0.13 -0.04 1.67 1.52 2or1R1 ARG 5 HD2 -2.29 -0.15 0.06 -0.04 3.22 0.80 2or1R1 ARG 5 HD3 -1.12 -0.08 0.14 -0.04 3.22 2.12 2or1R1 VAL 6 H -0.11 0.43 -0.47 -0.55 8.24 7.53 2or1R1 VAL 6 HA 0.01 -0.03 0.35 -0.75 4.13 3.70 2or1R1 VAL 6 HB -0.03 0.12 0.08 -0.04 2.12 2.24 2or1R1 VAL 6 HG13 0.04 -0.03 -0.12 -0.04 0.97 0.82 2or1R1 VAL 6 HG23 -0.05 0.01 0.02 -0.04 0.95 0.89 2or1R1 LYS 7 H -0.00 0.45 -0.09 -0.55 8.42 8.22 2or1R1 LYS 7 HA 0.02 -0.06 0.31 -0.75 4.32 3.84 2or1R1 LYS 7 HB2 0.01 0.06 0.18 -0.04 1.87 2.09 2or1R1 LYS 7 HB3 0.01 0.07 0.08 -0.04 1.79 1.91 2or1R1 LYS 7 HG2 0.02 -0.01 -0.10 -0.04 1.46 1.32 2or1R1 LYS 7 HG3 0.01 -0.08 0.03 -0.04 1.46 1.38 2or1R1 LYS 7 HD2 0.01 0.05 -0.02 -0.04 1.69 1.68 2or1R1 LYS 7 HD3 0.01 -0.00 -0.08 -0.04 1.68 1.57 2or1R1 LYS 7 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2or1R1 LYS 7 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 2or1R1 SER 8 H 0.04 0.48 -0.20 -0.55 8.46 8.23 2or1R1 SER 8 HA 0.04 0.04 0.59 -0.75 4.49 4.40 2or1R1 SER 8 HB2 0.07 -0.04 0.04 -0.04 3.95 3.98 2or1R1 SER 8 HB3 0.05 -0.02 0.03 -0.04 3.93 3.95 2or1R1 LYS 9 H 0.11 0.79 0.02 -0.55 8.42 8.79 2or1R1 LYS 9 HA 0.16 -0.02 0.27 -0.75 4.32 3.97 2or1R1 LYS 9 HB2 0.34 -0.03 0.05 -0.04 1.87 2.19 2or1R1 LYS 9 HB3 0.30 -0.00 0.05 -0.04 1.79 2.10 2or1R1 LYS 9 HG2 0.14 0.04 -0.05 -0.04 1.46 1.55 2or1R1 LYS 9 HG3 0.09 -0.11 0.19 -0.04 1.46 1.59 2or1R1 LYS 9 HD2 0.02 -0.04 -0.00 -0.04 1.69 1.63 2or1R1 LYS 9 HD3 0.06 -0.05 -0.03 -0.04 1.68 1.63 2or1R1 LYS 9 HE2 -0.02 -0.09 -0.13 -0.04 2.99 2.71 2or1R1 LYS 9 HE3 0.07 0.19 0.01 -0.04 2.99 3.22 2or1R1 ARG 10 H 0.07 1.07 0.08 -0.55 8.46 9.13 2or1R1 ARG 10 HA 0.05 -0.02 0.25 -0.75 4.34 3.86 2or1R1 ARG 10 HB2 0.04 -0.09 0.01 -0.04 1.90 1.82 2or1R1 ARG 10 HB3 0.04 0.09 0.00 -0.04 1.80 1.89 2or1R1 ARG 10 HG2 0.02 0.16 -0.22 -0.04 1.67 1.59 2or1R1 ARG 10 HG3 0.02 -0.08 -0.06 -0.04 1.67 1.51 2or1R1 ARG 10 HD2 0.01 -0.15 -0.37 -0.04 3.22 2.67 2or1R1 ARG 10 HD3 0.03 -0.02 -0.13 -0.04 3.22 3.05 2or1R1 ILE 11 H 0.05 0.38 -1.13 -0.55 8.25 7.00 2or1R1 ILE 11 HA 0.02 0.20 1.02 -0.75 4.18 4.67 2or1R1 ILE 11 HB 0.03 0.17 0.20 -0.04 1.89 2.25 2or1R1 ILE 11 HG12 0.02 -0.09 -0.02 -0.04 1.49 1.36 2or1R1 ILE 11 HG13 0.03 0.06 -0.14 -0.04 1.21 1.12 2or1R1 ILE 11 HG23 0.02 -0.04 -0.05 -0.04 0.93 0.82 2or1R1 ILE 11 HD13 0.02 -0.04 0.02 -0.04 0.88 0.84 2or1R1 GLN 12 H 0.05 0.50 0.21 -0.55 8.47 8.68 2or1R1 GLN 12 HA 0.02 -0.01 0.38 -0.75 4.36 4.00 2or1R1 GLN 12 HB2 0.02 0.02 0.05 -0.04 2.15 2.20 2or1R1 GLN 12 HB3 0.02 -0.07 0.16 -0.04 2.02 2.08 2or1R1 GLN 12 HG2 0.05 0.00 0.07 -0.04 2.40 2.48 2or1R1 GLN 12 HG3 0.06 0.15 0.17 -0.04 2.39 2.73 2or1R1 GLN 12 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.90 2or1R1 GLN 12 HE22 0.10 -0.02 -0.11 -0.04 7.69 7.61 2or1R1 LEU 13 H 0.03 0.07 -1.13 -0.55 8.37 6.79 2or1R1 LEU 13 HA 0.01 0.35 1.32 -0.75 4.35 5.28 2or1R1 LEU 13 HB2 0.02 -0.11 0.05 -0.04 1.64 1.56 2or1R1 LEU 13 HB3 0.02 -0.00 0.13 -0.04 1.64 1.74 2or1R1 LEU 13 HG 0.03 -0.01 -0.31 -0.04 1.64 1.31 2or1R1 LEU 13 HD13 0.05 -0.02 -0.16 -0.04 0.93 0.76 2or1R1 LEU 13 HD23 0.03 0.02 -0.06 -0.04 0.89 0.84 2or1R1 GLY 14 H 0.02 0.79 -0.07 -0.55 8.43 8.62 2or1R1 GLY 14 HA2 0.01 0.00 0.40 -0.51 4.01 3.91 2or1R1 GLY 14 HA3 0.01 0.01 0.44 -0.51 4.01 3.96 2or1R1 LEU 15 H 0.01 0.18 -0.65 -0.55 8.37 7.37 2or1R1 LEU 15 HA 0.01 -0.11 0.40 -0.75 4.35 3.89 2or1R1 LEU 15 HB2 0.02 0.10 0.04 -0.04 1.64 1.76 2or1R1 LEU 15 HB3 0.01 -0.09 -0.09 -0.04 1.64 1.43 2or1R1 LEU 15 HG 0.01 0.10 0.00 -0.04 1.64 1.71 2or1R1 LEU 15 HD13 0.01 0.00 -0.06 -0.04 0.93 0.85 2or1R1 LEU 15 HD23 0.00 -0.04 -0.18 -0.04 0.89 0.63 2or1R1 ASN 16 H 0.00 -0.02 0.22 -0.55 8.53 8.19 2or1R1 ASN 16 HA 0.01 0.27 0.64 -0.75 4.76 4.92 2or1R1 ASN 16 HB2 0.00 -0.08 0.15 -0.04 2.88 2.92 2or1R1 ASN 16 HB3 0.00 0.15 0.15 -0.04 2.79 3.06 2or1R1 ASN 16 HD21 -0.00 0.03 -0.00 -0.04 7.03 7.01 2or1R1 ASN 16 HD22 -0.00 0.12 0.04 -0.04 7.74 7.85 2or1R1 GLN 17 H 0.00 0.20 0.15 -0.55 8.47 8.27 2or1R1 GLN 17 HA 0.00 0.17 0.12 -0.75 4.36 3.90 2or1R1 GLN 17 HB2 -0.00 0.02 0.05 -0.04 2.15 2.17 2or1R1 GLN 17 HB3 0.00 -0.01 0.08 -0.04 2.02 2.04 2or1R1 GLN 17 HG2 0.01 0.08 -0.07 -0.04 2.40 2.38 2or1R1 GLN 17 HG3 0.01 0.04 0.04 -0.04 2.39 2.44 2or1R1 GLN 17 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 2or1R1 GLN 17 HE22 0.01 0.07 -0.00 -0.04 7.69 7.73 2or1R1 ALA 18 H -0.00 0.10 -0.17 -0.55 8.40 7.78 2or1R1 ALA 18 HA -0.02 0.11 0.49 -0.75 4.34 4.17 2or1R1 ALA 18 HB3 -0.01 0.02 0.10 -0.04 1.41 1.47 2or1R1 GLU 19 H -0.01 0.26 -0.25 -0.55 8.60 8.06 2or1R1 GLU 19 HA -0.01 0.14 0.73 -0.75 4.29 4.39 2or1R1 GLU 19 HB2 -0.00 0.08 -0.05 -0.04 2.09 2.08 2or1R1 GLU 19 HB3 -0.01 0.05 0.08 -0.04 1.99 2.07 2or1R1 GLU 19 HG2 -0.00 0.04 -0.02 -0.04 2.34 2.31 2or1R1 GLU 19 HG3 -0.00 -0.15 0.04 -0.04 2.34 2.19 2or1R1 LEU 20 H -0.01 0.36 -0.10 -0.55 8.37 8.08 2or1R1 LEU 20 HA -0.00 0.11 0.38 -0.75 4.35 4.08 2or1R1 LEU 20 HB2 0.00 0.15 -0.05 -0.04 1.64 1.69 2or1R1 LEU 20 HB3 -0.01 0.01 0.15 -0.04 1.64 1.74 2or1R1 LEU 20 HG -0.01 -0.05 -0.28 -0.04 1.64 1.26 2or1R1 LEU 20 HD13 0.02 0.00 0.03 -0.04 0.93 0.93 2or1R1 LEU 20 HD23 0.03 0.01 -0.09 -0.04 0.89 0.80 2or1R1 ALA 21 H -0.04 0.41 -0.09 -0.55 8.40 8.14 2or1R1 ALA 21 HA -0.13 -0.02 0.36 -0.75 4.34 3.79 2or1R1 ALA 21 HB3 -0.08 0.19 0.07 -0.04 1.41 1.55 2or1R1 GLN 22 H -0.04 0.22 -0.33 -0.55 8.47 7.77 2or1R1 GLN 22 HA -0.04 -0.04 0.34 -0.75 4.36 3.86 2or1R1 GLN 22 HB2 -0.02 0.03 0.20 -0.04 2.15 2.31 2or1R1 GLN 22 HB3 -0.02 0.27 0.17 -0.04 2.02 2.40 2or1R1 GLN 22 HG2 -0.01 -0.04 0.02 -0.04 2.40 2.32 2or1R1 GLN 22 HG3 -0.01 0.06 -0.13 -0.04 2.39 2.26 2or1R1 GLN 22 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 2or1R1 GLN 22 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.65 2or1R1 LYS 23 H -0.03 0.31 -0.63 -0.55 8.42 7.52 2or1R1 LYS 23 HA -0.01 0.03 0.51 -0.75 4.32 4.09 2or1R1 LYS 23 HB2 -0.01 0.14 0.17 -0.04 1.87 2.13 2or1R1 LYS 23 HB3 0.00 -0.05 0.07 -0.04 1.79 1.77 2or1R1 LYS 23 HG2 -0.01 -0.14 -0.07 -0.04 1.46 1.19 2or1R1 LYS 23 HG3 -0.01 0.40 0.15 -0.04 1.46 1.96 2or1R1 LYS 23 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 2or1R1 LYS 23 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.57 2or1R1 LYS 23 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 2or1R1 LYS 23 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 2or1R1 VAL 24 H -0.06 0.36 0.10 -0.55 8.24 8.09 2or1R1 VAL 24 HA -0.01 0.13 0.50 -0.75 4.13 4.00 2or1R1 VAL 24 HB -0.16 -0.01 0.01 -0.04 2.12 1.91 2or1R1 VAL 24 HG13 -0.14 -0.02 -0.26 -0.04 0.97 0.51 2or1R1 VAL 24 HG23 0.07 -0.04 -0.39 -0.04 0.95 0.55 2or1R1 GLY 25 H -0.07 0.49 -0.43 -0.55 8.43 7.88 2or1R1 GLY 25 HA2 -0.05 0.03 0.25 -0.51 4.01 3.74 2or1R1 GLY 25 HA3 -0.04 0.06 0.55 -0.51 4.01 4.08 2or1R1 THR 26 H -0.10 0.34 -0.03 -0.55 8.28 7.94 2or1R1 THR 26 HA -0.10 0.00 0.33 -0.75 4.39 3.87 2or1R1 THR 26 HB -0.24 0.38 -0.30 -0.04 4.32 4.12 2or1R1 THR 26 HG23 -0.60 0.01 -0.26 -0.04 1.22 0.33 2or1R1 THR 27 H -0.08 0.11 0.08 -0.55 8.28 7.83 2or1R1 THR 27 HA -0.05 0.16 0.30 -0.75 4.39 4.05 2or1R1 THR 27 HB -0.03 0.06 0.20 -0.04 4.32 4.51 2or1R1 THR 27 HG23 -0.03 0.06 0.10 -0.04 1.22 1.30 2or1R1 GLN 28 H -0.03 0.17 0.20 -0.55 8.47 8.26 2or1R1 GLN 28 HA -0.04 0.26 0.64 -0.75 4.36 4.48 2or1R1 GLN 28 HB2 -0.02 0.09 0.10 -0.04 2.15 2.27 2or1R1 GLN 28 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.05 2or1R1 GLN 28 HG2 -0.01 -0.03 -0.09 -0.04 2.40 2.23 2or1R1 GLN 28 HG3 -0.01 0.03 -0.03 -0.04 2.39 2.34 2or1R1 GLN 28 HE21 -0.00 0.03 -0.12 -0.04 6.97 6.83 2or1R1 GLN 28 HE22 -0.01 0.01 -0.08 -0.04 7.69 7.57 2or1R1 GLN 29 H -0.02 0.01 -0.01 -0.55 8.47 7.90 2or1R1 GLN 29 HA 0.00 0.15 0.42 -0.75 4.36 4.18 2or1R1 GLN 29 HB2 0.00 -0.07 0.11 -0.04 2.15 2.15 2or1R1 GLN 29 HB3 0.01 0.09 -0.04 -0.04 2.02 2.05 2or1R1 GLN 29 HG2 0.00 0.09 0.04 -0.04 2.40 2.49 2or1R1 GLN 29 HG3 0.00 0.06 0.04 -0.04 2.39 2.45 2or1R1 GLN 29 HE21 -0.01 0.03 0.05 -0.04 6.97 7.00 2or1R1 GLN 29 HE22 -0.00 0.08 0.03 -0.04 7.69 7.76 2or1R1 SER 30 H -0.00 0.05 -0.18 -0.55 8.46 7.79 2or1R1 SER 30 HA 0.09 0.07 0.24 -0.75 4.49 4.14 2or1R1 SER 30 HB2 -0.10 0.05 -0.12 -0.04 3.95 3.74 2or1R1 SER 30 HB3 0.14 0.06 -0.12 -0.04 3.93 3.97 2or1R1 ILE 31 H -0.04 0.21 -0.61 -0.55 8.25 7.27 2or1R1 ILE 31 HA 0.10 0.08 0.42 -0.75 4.18 4.02 2or1R1 ILE 31 HB -0.03 0.10 0.08 -0.04 1.89 2.00 2or1R1 ILE 31 HG12 -0.20 0.02 -0.11 -0.04 1.49 1.16 2or1R1 ILE 31 HG13 -0.07 -0.03 -0.11 -0.04 1.21 0.95 2or1R1 ILE 31 HG23 0.02 -0.00 -0.10 -0.04 0.93 0.81 2or1R1 ILE 31 HD13 0.02 0.01 -0.12 -0.04 0.88 0.75 2or1R1 GLU 32 H 0.02 0.29 -0.38 -0.55 8.60 7.98 2or1R1 GLU 32 HA 0.02 0.01 0.36 -0.75 4.29 3.93 2or1R1 GLU 32 HB2 0.01 -0.01 0.13 -0.04 2.09 2.18 2or1R1 GLU 32 HB3 0.01 0.16 0.29 -0.04 1.99 2.41 2or1R1 GLU 32 HG2 0.01 -0.05 -0.18 -0.04 2.34 2.08 2or1R1 GLU 32 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.28 2or1R1 GLN 33 H 0.03 0.46 0.06 -0.55 8.47 8.47 2or1R1 GLN 33 HA 0.02 0.02 0.25 -0.75 4.36 3.89 2or1R1 GLN 33 HB2 0.05 0.04 -0.20 -0.04 2.15 2.00 2or1R1 GLN 33 HB3 0.02 0.06 -0.05 -0.04 2.02 2.01 2or1R1 GLN 33 HG2 0.03 0.05 -0.01 -0.04 2.40 2.42 2or1R1 GLN 33 HG3 0.05 -0.10 -0.16 -0.04 2.39 2.14 2or1R1 GLN 33 HE21 0.02 0.03 -0.08 -0.04 6.97 6.90 2or1R1 GLN 33 HE22 0.02 -0.12 -0.23 -0.04 7.69 7.32 2or1R1 LEU 34 H 0.07 0.28 -0.76 -0.55 8.37 7.43 2or1R1 LEU 34 HA 0.01 0.02 0.39 -0.75 4.35 4.02 2or1R1 LEU 34 HB2 0.09 -0.09 0.01 -0.04 1.64 1.62 2or1R1 LEU 34 HB3 0.12 0.19 0.12 -0.04 1.64 2.03 2or1R1 LEU 34 HG 0.00 0.03 -0.28 -0.04 1.64 1.34 2or1R1 LEU 34 HD13 -0.08 0.01 -0.12 -0.04 0.93 0.70 2or1R1 LEU 34 HD23 0.08 -0.01 -0.08 -0.04 0.89 0.85 2or1R1 GLU 35 H 0.03 0.44 0.13 -0.55 8.60 8.66 2or1R1 GLU 35 HA -0.00 0.06 0.46 -0.75 4.29 4.05 2or1R1 GLU 35 HB2 0.01 -0.01 0.14 -0.04 2.09 2.19 2or1R1 GLU 35 HB3 0.01 -0.01 0.06 -0.04 1.99 2.00 2or1R1 GLU 35 HG2 0.02 -0.04 0.07 -0.04 2.34 2.35 2or1R1 GLU 35 HG3 0.03 0.19 0.15 -0.04 2.34 2.67 2or1R1 ASN 36 H 0.01 0.49 -0.27 -0.55 8.53 8.21 2or1R1 ASN 36 HA 0.00 0.03 0.36 -0.75 4.76 4.39 2or1R1 ASN 36 HB2 0.01 -0.03 -0.11 -0.04 2.88 2.70 2or1R1 ASN 36 HB3 0.00 -0.03 0.02 -0.04 2.79 2.74 2or1R1 ASN 36 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.93 2or1R1 ASN 36 HD22 0.00 0.03 0.01 -0.04 7.74 7.74 2or1R1 GLY 37 H -0.01 0.66 -0.44 -0.55 8.43 8.09 2or1R1 GLY 37 HA2 -0.02 -0.02 0.37 -0.51 4.01 3.83 2or1R1 GLY 37 HA3 -0.01 0.06 0.53 -0.51 4.01 4.08 2or1R1 LYS 38 H -0.00 0.61 -0.12 -0.55 8.42 8.35 2or1R1 LYS 38 HA -0.01 0.29 1.04 -0.75 4.32 4.90 2or1R1 LYS 38 HB2 0.01 -0.08 0.05 -0.04 1.87 1.80 2or1R1 LYS 38 HB3 0.00 -0.05 0.17 -0.04 1.79 1.86 2or1R1 LYS 38 HG2 -0.00 0.02 -0.09 -0.04 1.46 1.35 2or1R1 LYS 38 HG3 0.00 0.13 -0.25 -0.04 1.46 1.30 2or1R1 LYS 38 HD2 0.00 -0.06 -0.01 -0.04 1.69 1.58 2or1R1 LYS 38 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 2or1R1 LYS 38 HE2 0.00 0.07 -0.04 -0.04 2.99 2.97 2or1R1 LYS 38 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.86 2or1R1 THR 39 H -0.02 0.31 -0.38 -0.55 8.28 7.64 2or1R1 THR 39 HA -0.03 0.02 0.35 -0.75 4.39 3.98 2or1R1 THR 39 HB -0.05 -0.12 -0.07 -0.04 4.32 4.04 2or1R1 THR 39 HG23 0.01 0.02 -0.13 -0.04 1.22 1.07 2or1R1 LYS 40 H -0.05 0.10 0.08 -0.55 8.42 8.00 2or1R1 LYS 40 HA -0.06 0.26 0.92 -0.75 4.32 4.69 2or1R1 LYS 40 HB2 -0.05 0.01 -0.04 -0.04 1.87 1.74 2or1R1 LYS 40 HB3 -0.05 0.05 0.10 -0.04 1.79 1.85 2or1R1 LYS 40 HG2 -0.03 -0.07 -0.07 -0.04 1.46 1.25 2or1R1 LYS 40 HG3 -0.03 0.01 -0.00 -0.04 1.46 1.40 2or1R1 LYS 40 HD2 -0.03 0.01 0.00 -0.04 1.69 1.63 2or1R1 LYS 40 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.62 2or1R1 LYS 40 HE2 -0.02 0.05 -0.04 -0.04 2.99 2.93 2or1R1 LYS 40 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2or1R1 ARG 41 H -0.08 -0.03 -0.08 -0.55 8.46 7.71 2or1R1 ARG 41 HA -0.14 0.25 0.63 -0.75 4.34 4.32 2or1R1 ARG 41 HB2 -0.07 -0.08 -0.10 -0.04 1.90 1.61 2or1R1 ARG 41 HB3 -0.09 -0.01 0.08 -0.04 1.80 1.74 2or1R1 ARG 41 HG2 -0.08 -0.04 0.04 -0.04 1.67 1.54 2or1R1 ARG 41 HG3 -0.08 0.56 0.19 -0.04 1.67 2.30 2or1R1 ARG 41 HD2 -0.05 -0.05 -0.04 -0.04 3.22 3.04 2or1R1 ARG 41 HD3 -0.05 0.01 -0.02 -0.04 3.22 3.12 2or1R1 PRO 42 HA -0.35 0.01 0.38 -0.51 4.44 3.97 2or1R1 PRO 42 HB2 -2.12 -0.09 -0.08 -0.04 2.28 -0.05 2or1R1 PRO 42 HB3 -0.87 0.09 0.00 -0.04 2.02 1.20 2or1R1 PRO 42 HG2 -0.41 0.02 -0.05 -0.04 2.03 1.55 2or1R1 PRO 42 HG3 -0.29 0.13 -0.09 -0.04 2.03 1.73 2or1R1 PRO 42 HD2 -0.19 0.27 -0.08 -0.04 3.68 3.64 2or1R1 PRO 42 HD3 -0.17 0.14 -0.44 -0.04 3.65 3.14 2or1R1 ARG 43 H -0.16 0.14 0.22 -0.55 8.46 8.10 2or1R1 ARG 43 HA -0.08 0.14 0.43 -0.75 4.34 4.07 2or1R1 ARG 43 HB2 0.06 0.01 0.00 -0.04 1.90 1.94 2or1R1 ARG 43 HB3 0.00 0.05 0.15 -0.04 1.80 1.96 2or1R1 ARG 43 HG2 -0.04 0.09 0.16 -0.04 1.67 1.84 2or1R1 ARG 43 HG3 0.00 -0.08 0.15 -0.04 1.67 1.70 2or1R1 ARG 43 HD2 -0.00 0.02 0.05 -0.04 3.22 3.25 2or1R1 ARG 43 HD3 0.03 0.00 0.04 -0.04 3.22 3.25 2or1R1 PHE 44 H -0.57 -0.05 -0.73 -0.55 8.34 6.44 2or1R1 PHE 44 HA 0.00 0.23 0.74 -0.75 4.62 4.84 2or1R1 PHE 44 HB2 0.00 0.06 0.08 -0.04 3.15 3.25 2or1R1 PHE 44 HB3 0.00 0.05 -0.04 -0.04 3.06 3.03 2or1R1 PHE 44 HD2 -0.00 -0.03 -0.17 -0.04 7.28 7.03 2or1R1 PHE 44 HE2 -0.00 0.00 -0.13 -0.04 7.38 7.21 2or1R1 PHE 44 HZ -0.01 0.17 -0.22 -0.04 7.32 7.22 2or1R1 LEU 45 H -0.21 0.70 -0.37 -0.55 8.37 7.94 2or1R1 LEU 45 HA -0.07 -0.03 0.28 -0.75 4.35 3.77 2or1R1 LEU 45 HB2 -0.19 0.27 0.03 -0.04 1.64 1.72 2or1R1 LEU 45 HB3 -0.08 -0.01 -0.03 -0.04 1.64 1.49 2or1R1 LEU 45 HG -0.06 -0.09 0.09 -0.04 1.64 1.54 2or1R1 LEU 45 HD13 -0.15 -0.00 -0.03 -0.04 0.93 0.72 2or1R1 LEU 45 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.77 2or1R1 PRO 46 HA 0.03 0.14 0.93 -0.51 4.44 5.04 2or1R1 PRO 46 HB2 0.04 0.07 -0.10 -0.04 2.28 2.24 2or1R1 PRO 46 HB3 0.03 -0.00 0.10 -0.04 2.02 2.10 2or1R1 PRO 46 HG2 0.03 0.08 0.01 -0.04 2.03 2.11 2or1R1 PRO 46 HG3 0.01 0.02 -0.01 -0.04 2.03 2.02 2or1R1 PRO 46 HD2 0.01 0.23 -0.09 -0.04 3.68 3.79 2or1R1 PRO 46 HD3 -0.01 0.09 -0.14 -0.04 3.65 3.56 2or1R1 GLU 47 H 0.11 0.59 -0.10 -0.55 8.60 8.66 2or1R1 GLU 47 HA 0.06 0.19 0.95 -0.75 4.29 4.74 2or1R1 GLU 47 HB2 0.13 0.02 0.19 -0.04 2.09 2.38 2or1R1 GLU 47 HB3 0.06 0.07 0.16 -0.04 1.99 2.24 2or1R1 GLU 47 HG2 0.04 0.08 0.10 -0.04 2.34 2.52 2or1R1 GLU 47 HG3 0.05 -0.02 -0.03 -0.04 2.34 2.30 2or1R1 LEU 48 H 0.15 0.27 -0.15 -0.55 8.37 8.09 2or1R1 LEU 48 HA 0.09 0.23 0.90 -0.75 4.35 4.82 2or1R1 LEU 48 HB2 0.12 0.02 0.02 -0.04 1.64 1.76 2or1R1 LEU 48 HB3 0.32 0.01 -0.07 -0.04 1.64 1.86 2or1R1 LEU 48 HG 0.10 0.06 -0.41 -0.04 1.64 1.34 2or1R1 LEU 48 HD13 0.09 -0.03 -0.04 -0.04 0.93 0.91 2or1R1 LEU 48 HD23 0.21 -0.00 -0.12 -0.04 0.89 0.93 2or1R1 ALA 49 H 0.07 0.18 -0.35 -0.55 8.40 7.76 2or1R1 ALA 49 HA 0.10 0.10 0.55 -0.75 4.34 4.34 2or1R1 ALA 49 HB3 0.08 0.06 0.01 -0.04 1.41 1.51 2or1R1 SER 50 H 0.06 0.21 -0.41 -0.55 8.46 7.77 2or1R1 SER 50 HA 0.04 0.03 0.27 -0.75 4.49 4.08 2or1R1 SER 50 HB2 0.04 0.10 0.11 -0.04 3.95 4.16 2or1R1 SER 50 HB3 0.03 0.07 -0.13 -0.04 3.93 3.86 2or1R1 ALA 51 H 0.05 0.23 -0.22 -0.55 8.40 7.91 2or1R1 ALA 51 HA 0.03 0.04 0.31 -0.75 4.34 3.97 2or1R1 ALA 51 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 2or1R1 LEU 52 H 0.08 0.38 -0.11 -0.55 8.37 8.18 2or1R1 LEU 52 HA 0.08 0.00 0.20 -0.75 4.35 3.88 2or1R1 LEU 52 HB2 0.19 -0.06 -0.05 -0.04 1.64 1.68 2or1R1 LEU 52 HB3 0.18 -0.04 -0.02 -0.04 1.64 1.72 2or1R1 LEU 52 HG 0.10 0.34 0.10 -0.04 1.64 2.14 2or1R1 LEU 52 HD13 0.10 -0.03 -0.04 -0.04 0.93 0.91 2or1R1 LEU 52 HD23 0.07 -0.04 -0.14 -0.04 0.89 0.75 2or1R1 GLY 53 H 0.07 0.17 -1.00 -0.55 8.43 7.12 2or1R1 GLY 53 HA2 0.04 0.03 0.38 -0.51 4.01 3.95 2or1R1 GLY 53 HA3 0.03 -0.01 0.52 -0.51 4.01 4.04 2or1R1 VAL 54 H 0.13 0.42 0.04 -0.55 8.24 8.28 2or1R1 VAL 54 HA 0.02 0.13 0.64 -0.75 4.13 4.17 2or1R1 VAL 54 HB 0.72 -0.10 -0.06 -0.04 2.12 2.64 2or1R1 VAL 54 HG13 0.10 0.05 -0.29 -0.04 0.97 0.79 2or1R1 VAL 54 HG23 0.33 -0.02 -0.28 -0.04 0.95 0.93 2or1R1 SER 55 H 0.19 0.12 0.08 -0.55 8.46 8.30 2or1R1 SER 55 HA 0.09 0.27 0.82 -0.75 4.49 4.92 2or1R1 SER 55 HB2 0.07 -0.04 -0.02 -0.04 3.95 3.93 2or1R1 SER 55 HB3 0.06 0.12 -0.00 -0.04 3.93 4.08 2or1R1 VAL 56 H 0.07 0.22 0.12 -0.55 8.24 8.09 2or1R1 VAL 56 HA 0.04 0.08 0.26 -0.75 4.13 3.76 2or1R1 VAL 56 HB 0.02 -0.01 -0.02 -0.04 2.12 2.07 2or1R1 VAL 56 HG13 -0.01 0.04 -0.04 -0.04 0.97 0.92 2or1R1 VAL 56 HG23 0.03 0.02 0.12 -0.04 0.95 1.08 2or1R1 ASP 57 H 0.06 0.07 -0.28 -0.55 8.40 7.70 2or1R1 ASP 57 HA 0.02 0.08 0.42 -0.75 4.63 4.40 2or1R1 ASP 57 HB2 0.06 -0.01 0.10 -0.04 2.71 2.83 2or1R1 ASP 57 HB3 0.05 0.03 0.06 -0.04 2.70 2.81 2or1R1 TRP 58 H 0.23 0.10 -0.02 -0.55 7.97 7.72 2or1R1 TRP 58 HA -0.00 -0.08 0.05 -0.75 4.62 3.83 2or1R1 TRP 58 HB2 0.00 -0.04 0.04 -0.04 3.23 3.19 2or1R1 TRP 58 HB3 0.00 -0.00 0.01 -0.04 3.23 3.20 2or1R1 TRP 58 HD1 0.00 -0.03 -0.35 -0.04 7.22 6.80 2or1R1 TRP 58 HE1 0.00 0.12 0.04 -0.04 10.20 10.32 2or1R1 TRP 58 HE3 0.01 -0.09 -0.21 -0.04 7.59 7.25 2or1R1 TRP 58 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.41 2or1R1 TRP 58 HZ3 0.01 0.02 -0.14 -0.04 7.13 6.98 2or1R1 TRP 58 HH2 0.01 0.03 -0.04 -0.04 7.19 7.14 2or1R1 LEU 59 H 0.05 0.24 -0.52 -0.55 8.37 7.59 2or1R1 LEU 59 HA -0.73 0.04 0.46 -0.75 4.35 3.37 2or1R1 LEU 59 HB2 -0.03 -0.00 0.00 -0.04 1.64 1.57 2or1R1 LEU 59 HB3 -0.13 0.01 -0.04 -0.04 1.64 1.44 2or1R1 LEU 59 HG 0.13 -0.05 -0.22 -0.04 1.64 1.46 2or1R1 LEU 59 HD13 0.04 -0.01 -0.18 -0.04 0.93 0.75 2or1R1 LEU 59 HD23 -0.21 0.01 -0.07 -0.04 0.89 0.59 2or1R1 LEU 60 H -0.09 0.88 0.26 -0.55 8.37 8.87 2or1R1 LEU 60 HA -0.12 -0.02 0.42 -0.75 4.35 3.88 2or1R1 LEU 60 HB2 -0.04 0.02 0.29 -0.04 1.64 1.86 2or1R1 LEU 60 HB3 -0.06 -0.08 0.00 -0.04 1.64 1.47 2or1R1 LEU 60 HG -0.06 0.08 0.08 -0.04 1.64 1.70 2or1R1 LEU 60 HD13 -0.03 -0.04 -0.05 -0.04 0.93 0.76 2or1R1 LEU 60 HD23 -0.08 -0.02 0.05 -0.04 0.89 0.80 2or1R1 ASN 61 H -0.09 0.34 -0.12 -0.55 8.53 8.12 2or1R1 ASN 61 HA -0.07 0.24 0.84 -0.75 4.76 5.01 2or1R1 ASN 61 HB2 -0.00 -0.09 -0.03 -0.04 2.88 2.71 2or1R1 ASN 61 HB3 -0.02 0.04 0.05 -0.04 2.79 2.82 2or1R1 ASN 61 HD21 0.01 -0.06 -0.01 -0.04 7.03 6.93 2or1R1 ASN 61 HD22 0.02 0.01 -0.05 -0.04 7.74 7.68 2or1R1 GLY 62 H -0.27 0.27 -0.37 -0.55 8.43 7.52 2or1R1 GLY 62 HA2 -0.67 0.30 0.39 -0.51 4.01 3.52 2or1R1 GLY 62 HA3 -0.15 0.07 0.39 -0.51 4.01 3.81 2or1R1 THR 63 H 0.04 -0.15 -1.00 -0.55 8.28 6.63 2or1R1 THR 63 HA 0.09 0.02 0.04 -0.75 4.39 3.77 2or1R1 THR 63 HB 0.27 0.11 -0.06 -0.04 4.32 4.60 2or1R1 THR 63 HG23 0.08 0.00 0.00 -0.04 1.22 1.26