============================================================================= 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. TRP 36 1.040 14.599 4.884 56.421 -99.200 -91.000 TRP6 36 1.020 12.271 4.771 56.761 -99.200 -91.000 TYR 61 0.840 14.188 4.504 71.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r1jR1 THR 3 HA -0.01 -0.00 0.11 -0.75 4.39 3.73 2r1jR1 THR 3 HB -0.00 -0.03 0.02 -0.04 4.32 4.27 2r1jR1 THR 3 HG23 -0.00 -0.01 0.06 -0.04 1.22 1.23 2r1jR1 GLN 4 H -0.01 0.19 0.07 -0.55 8.47 8.18 2r1jR1 GLN 4 HA -0.01 0.01 0.57 -0.75 4.36 4.17 2r1jR1 GLN 4 HB2 -0.01 0.00 0.08 -0.04 2.15 2.18 2r1jR1 GLN 4 HB3 -0.03 0.02 0.08 -0.04 2.02 2.06 2r1jR1 GLN 4 HG2 -0.04 0.14 -0.22 -0.04 2.40 2.25 2r1jR1 GLN 4 HG3 -0.01 -0.06 0.01 -0.04 2.39 2.29 2r1jR1 GLN 4 HE21 0.04 -0.01 -0.06 -0.04 6.97 6.90 2r1jR1 GLN 4 HE22 0.02 -0.01 -0.08 -0.04 7.69 7.57 2r1jR1 LEU 5 H -0.01 0.07 0.22 -0.55 8.37 8.10 2r1jR1 LEU 5 HA -0.03 0.24 0.72 -0.75 4.35 4.53 2r1jR1 LEU 5 HB2 -0.00 -0.10 0.13 -0.04 1.64 1.63 2r1jR1 LEU 5 HB3 -0.01 -0.06 0.14 -0.04 1.64 1.68 2r1jR1 LEU 5 HG -0.01 0.13 0.04 -0.04 1.64 1.76 2r1jR1 LEU 5 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 2r1jR1 LEU 5 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.82 2r1jR1 MET 6 H -0.04 0.21 0.21 -0.55 8.47 8.30 2r1jR1 MET 6 HA -0.10 0.23 0.45 -0.75 4.52 4.35 2r1jR1 MET 6 HB2 -0.09 0.22 0.21 -0.04 2.15 2.45 2r1jR1 MET 6 HB3 -0.06 -0.08 0.17 -0.04 2.03 2.02 2r1jR1 MET 6 HG2 -0.08 -0.06 -0.26 -0.04 2.63 2.19 2r1jR1 MET 6 HG3 -0.10 0.04 -0.03 -0.04 2.56 2.42 2r1jR1 MET 6 HE3 -0.12 0.01 0.03 -0.04 2.10 1.98 2r1jR1 GLY 7 H -0.00 0.09 -0.10 -0.55 8.43 7.88 2r1jR1 GLY 7 HA2 0.07 0.06 0.42 -0.51 4.01 4.05 2r1jR1 GLY 7 HA3 0.05 0.17 0.34 -0.51 4.01 4.06 2r1jR1 GLU 8 H 0.00 0.15 -0.31 -0.55 8.60 7.90 2r1jR1 GLU 8 HA 0.03 0.06 0.51 -0.75 4.29 4.13 2r1jR1 GLU 8 HB2 -0.00 0.15 0.13 -0.04 2.09 2.32 2r1jR1 GLU 8 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 2r1jR1 GLU 8 HG2 0.01 0.02 0.05 -0.04 2.34 2.39 2r1jR1 GLU 8 HG3 0.01 -0.03 0.07 -0.04 2.34 2.35 2r1jR1 ARG 9 H -0.02 0.42 -0.15 -0.55 8.46 8.16 2r1jR1 ARG 9 HA 0.05 0.01 0.52 -0.75 4.34 4.17 2r1jR1 ARG 9 HB2 -0.13 0.21 0.20 -0.04 1.90 2.13 2r1jR1 ARG 9 HB3 -0.11 -0.08 -0.02 -0.04 1.80 1.56 2r1jR1 ARG 9 HG2 -0.06 -0.07 -0.00 -0.04 1.67 1.50 2r1jR1 ARG 9 HG3 -0.11 0.04 -0.04 -0.04 1.67 1.52 2r1jR1 ARG 9 HD2 -1.19 -0.07 -0.02 -0.04 3.22 1.90 2r1jR1 ARG 9 HD3 -0.36 -0.06 -0.03 -0.04 3.22 2.73 2r1jR1 ILE 10 H 0.02 0.58 -0.09 -0.55 8.25 8.22 2r1jR1 ILE 10 HA 0.08 0.02 0.35 -0.75 4.18 3.87 2r1jR1 ILE 10 HB 0.10 0.14 0.11 -0.04 1.89 2.20 2r1jR1 ILE 10 HG12 0.03 -0.05 -0.05 -0.04 1.49 1.39 2r1jR1 ILE 10 HG13 0.00 0.21 -0.00 -0.04 1.21 1.38 2r1jR1 ILE 10 HG23 0.19 -0.03 -0.15 -0.04 0.93 0.90 2r1jR1 ILE 10 HD13 0.03 -0.01 -0.12 -0.04 0.88 0.73 2r1jR1 ARG 11 H 0.06 0.58 -0.08 -0.55 8.46 8.46 2r1jR1 ARG 11 HA 0.06 -0.02 0.42 -0.75 4.34 4.04 2r1jR1 ARG 11 HB2 0.05 0.01 0.14 -0.04 1.90 2.05 2r1jR1 ARG 11 HB3 0.04 0.12 0.16 -0.04 1.80 2.08 2r1jR1 ARG 11 HG2 0.03 0.01 -0.18 -0.04 1.67 1.50 2r1jR1 ARG 11 HG3 0.03 -0.07 0.04 -0.04 1.67 1.63 2r1jR1 ARG 11 HD2 0.03 0.05 -0.01 -0.04 3.22 3.24 2r1jR1 ARG 11 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.15 2r1jR1 ALA 12 H 0.05 0.55 -0.17 -0.55 8.40 8.28 2r1jR1 ALA 12 HA 0.04 -0.01 0.40 -0.75 4.34 4.01 2r1jR1 ALA 12 HB3 0.06 0.02 0.12 -0.04 1.41 1.57 2r1jR1 ARG 13 H 0.08 0.58 -0.19 -0.55 8.46 8.38 2r1jR1 ARG 13 HA 0.04 0.03 0.48 -0.75 4.34 4.14 2r1jR1 ARG 13 HB2 0.09 0.07 0.13 -0.04 1.90 2.15 2r1jR1 ARG 13 HB3 0.06 0.06 0.06 -0.04 1.80 1.94 2r1jR1 ARG 13 HG2 0.18 0.16 0.07 -0.04 1.67 2.04 2r1jR1 ARG 13 HG3 0.18 -0.08 -0.05 -0.04 1.67 1.68 2r1jR1 ARG 13 HD2 0.04 -0.04 -0.03 -0.04 3.22 3.15 2r1jR1 ARG 13 HD3 0.01 -0.09 -0.03 -0.04 3.22 3.07 2r1jR1 ARG 14 H 0.06 0.53 -0.12 -0.55 8.46 8.38 2r1jR1 ARG 14 HA 0.04 0.04 0.47 -0.75 4.34 4.14 2r1jR1 ARG 14 HB2 0.06 -0.02 0.06 -0.04 1.90 1.96 2r1jR1 ARG 14 HB3 0.04 0.09 0.15 -0.04 1.80 2.04 2r1jR1 ARG 14 HG2 0.03 0.08 -0.24 -0.04 1.67 1.49 2r1jR1 ARG 14 HG3 0.03 -0.08 -0.04 -0.04 1.67 1.54 2r1jR1 ARG 14 HD2 0.02 -0.06 -0.46 -0.04 3.22 2.68 2r1jR1 ARG 14 HD3 0.04 -0.05 -0.12 -0.04 3.22 3.04 2r1jR1 LYS 15 H 0.03 0.67 -0.11 -0.55 8.42 8.46 2r1jR1 LYS 15 HA 0.02 -0.03 0.41 -0.75 4.32 3.96 2r1jR1 LYS 15 HB2 0.03 0.16 0.16 -0.04 1.87 2.18 2r1jR1 LYS 15 HB3 0.02 -0.06 0.05 -0.04 1.79 1.75 2r1jR1 LYS 15 HG2 0.03 0.21 0.06 -0.04 1.46 1.72 2r1jR1 LYS 15 HG3 0.02 -0.06 -0.04 -0.04 1.46 1.34 2r1jR1 LYS 15 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2r1jR1 LYS 15 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 2r1jR1 LYS 15 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.92 2r1jR1 LYS 15 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 2r1jR1 LYS 16 H 0.02 0.39 -0.35 -0.55 8.42 7.93 2r1jR1 LYS 16 HA 0.01 -0.01 0.39 -0.75 4.32 3.95 2r1jR1 LYS 16 HB2 0.02 0.02 0.16 -0.04 1.87 2.03 2r1jR1 LYS 16 HB3 0.01 0.20 0.15 -0.04 1.79 2.11 2r1jR1 LYS 16 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.42 2r1jR1 LYS 16 HG3 0.00 -0.00 -0.03 -0.04 1.46 1.39 2r1jR1 LYS 16 HD2 0.00 -0.01 0.09 -0.04 1.69 1.73 2r1jR1 LYS 16 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 2r1jR1 LYS 16 HE2 -0.01 0.00 0.02 -0.04 2.99 2.95 2r1jR1 LYS 16 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 2r1jR1 LEU 17 H 0.02 0.34 -0.30 -0.55 8.37 7.88 2r1jR1 LEU 17 HA 0.01 0.07 0.55 -0.75 4.35 4.22 2r1jR1 LEU 17 HB2 0.02 0.07 0.15 -0.04 1.64 1.84 2r1jR1 LEU 17 HB3 0.02 -0.10 0.06 -0.04 1.64 1.57 2r1jR1 LEU 17 HG 0.02 0.19 0.08 -0.04 1.64 1.89 2r1jR1 LEU 17 HD13 0.03 0.00 0.03 -0.04 0.93 0.94 2r1jR1 LEU 17 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2r1jR1 LYS 18 H 0.01 0.28 -0.36 -0.55 8.42 7.80 2r1jR1 LYS 18 HA 0.01 0.02 0.30 -0.75 4.32 3.89 2r1jR1 LYS 18 HB2 0.01 0.17 -0.00 -0.04 1.87 2.01 2r1jR1 LYS 18 HB3 0.01 -0.13 0.20 -0.04 1.79 1.83 2r1jR1 LYS 18 HG2 0.01 0.05 0.04 -0.04 1.46 1.51 2r1jR1 LYS 18 HG3 0.01 0.16 -0.30 -0.04 1.46 1.29 2r1jR1 LYS 18 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.61 2r1jR1 LYS 18 HD3 0.00 -0.09 0.01 -0.04 1.68 1.57 2r1jR1 LYS 18 HE2 0.00 0.10 -0.00 -0.04 2.99 3.05 2r1jR1 LYS 18 HE3 0.00 -0.08 0.00 -0.04 2.99 2.88 2r1jR1 ILE 19 H 0.01 0.26 -0.13 -0.55 8.25 7.84 2r1jR1 ILE 19 HA 0.01 0.20 0.97 -0.75 4.18 4.61 2r1jR1 ILE 19 HB 0.01 -0.17 0.05 -0.04 1.89 1.75 2r1jR1 ILE 19 HG12 0.02 0.09 -0.02 -0.04 1.49 1.55 2r1jR1 ILE 19 HG13 0.02 -0.03 -0.26 -0.04 1.21 0.89 2r1jR1 ILE 19 HG23 0.01 0.06 -0.17 -0.04 0.93 0.79 2r1jR1 ILE 19 HD13 0.02 -0.01 -0.14 -0.04 0.88 0.71 2r1jR1 ARG 20 H 0.00 0.09 0.14 -0.55 8.46 8.14 2r1jR1 ARG 20 HA 0.00 0.21 0.51 -0.75 4.34 4.30 2r1jR1 ARG 20 HB2 -0.00 -0.17 0.09 -0.04 1.90 1.78 2r1jR1 ARG 20 HB3 -0.01 -0.08 0.15 -0.04 1.80 1.82 2r1jR1 ARG 20 HG2 -0.00 0.06 0.09 -0.04 1.67 1.78 2r1jR1 ARG 20 HG3 -0.00 0.02 0.06 -0.04 1.67 1.70 2r1jR1 ARG 20 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.17 2r1jR1 ARG 20 HD3 0.00 0.06 -0.18 -0.04 3.22 3.06 2r1jR1 GLN 21 H -0.01 0.20 0.16 -0.55 8.47 8.27 2r1jR1 GLN 21 HA -0.01 0.17 0.40 -0.75 4.36 4.17 2r1jR1 GLN 21 HB2 -0.03 -0.06 0.12 -0.04 2.15 2.14 2r1jR1 GLN 21 HB3 -0.06 0.02 0.07 -0.04 2.02 2.01 2r1jR1 GLN 21 HG2 -0.01 0.08 -0.01 -0.04 2.40 2.42 2r1jR1 GLN 21 HG3 -0.01 0.01 0.09 -0.04 2.39 2.44 2r1jR1 GLN 21 HE21 -0.02 0.02 0.01 -0.04 6.97 6.94 2r1jR1 GLN 21 HE22 -0.00 0.06 -0.05 -0.04 7.69 7.66 2r1jR1 ALA 22 H -0.02 0.12 -0.12 -0.55 8.40 7.82 2r1jR1 ALA 22 HA -0.04 -0.00 0.44 -0.75 4.34 3.98 2r1jR1 ALA 22 HB3 -0.02 0.03 0.08 -0.04 1.41 1.45 2r1jR1 ALA 23 H -0.01 0.07 -0.32 -0.55 8.40 7.59 2r1jR1 ALA 23 HA -0.00 0.07 0.36 -0.75 4.34 4.02 2r1jR1 ALA 23 HB3 0.00 0.05 0.06 -0.04 1.41 1.48 2r1jR1 LEU 24 H 0.00 0.43 -0.19 -0.55 8.37 8.07 2r1jR1 LEU 24 HA 0.03 0.10 0.43 -0.75 4.35 4.16 2r1jR1 LEU 24 HB2 0.03 0.06 0.01 -0.04 1.64 1.70 2r1jR1 LEU 24 HB3 0.02 0.01 0.08 -0.04 1.64 1.70 2r1jR1 LEU 24 HG 0.09 -0.06 -0.22 -0.04 1.64 1.41 2r1jR1 LEU 24 HD13 0.07 0.02 -0.03 -0.04 0.93 0.94 2r1jR1 LEU 24 HD23 0.10 -0.00 -0.07 -0.04 0.89 0.87 2r1jR1 GLY 25 H -0.02 0.51 -0.25 -0.55 8.43 8.13 2r1jR1 GLY 25 HA2 -0.04 -0.08 0.29 -0.51 4.01 3.67 2r1jR1 GLY 25 HA3 -0.06 0.02 0.15 -0.51 4.01 3.60 2r1jR1 LYS 26 H -0.01 0.47 -0.18 -0.55 8.42 8.15 2r1jR1 LYS 26 HA -0.00 -0.01 0.39 -0.75 4.32 3.95 2r1jR1 LYS 26 HB2 -0.00 -0.03 0.12 -0.04 1.87 1.91 2r1jR1 LYS 26 HB3 0.00 0.13 0.13 -0.04 1.79 2.01 2r1jR1 LYS 26 HG2 0.01 0.04 -0.13 -0.04 1.46 1.34 2r1jR1 LYS 26 HG3 0.00 -0.03 0.05 -0.04 1.46 1.44 2r1jR1 LYS 26 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2r1jR1 LYS 26 HD3 -0.00 -0.05 -0.00 -0.04 1.68 1.58 2r1jR1 LYS 26 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2r1jR1 LYS 26 HE3 0.00 0.05 -0.02 -0.04 2.99 2.98 2r1jR1 MET 27 H 0.02 0.39 -0.21 -0.55 8.47 8.11 2r1jR1 MET 27 HA 0.02 0.02 0.41 -0.75 4.52 4.22 2r1jR1 MET 27 HB2 0.04 0.09 0.11 -0.04 2.15 2.35 2r1jR1 MET 27 HB3 0.03 -0.03 0.06 -0.04 2.03 2.06 2r1jR1 MET 27 HG2 0.02 -0.06 0.04 -0.04 2.63 2.59 2r1jR1 MET 27 HG3 0.02 0.26 0.14 -0.04 2.56 2.94 2r1jR1 MET 27 HE3 0.02 0.02 0.05 -0.04 2.10 2.15 2r1jR1 VAL 28 H 0.05 0.35 -0.26 -0.55 8.24 7.83 2r1jR1 VAL 28 HA 0.08 0.12 0.57 -0.75 4.13 4.14 2r1jR1 VAL 28 HB 0.12 -0.01 0.04 -0.04 2.12 2.23 2r1jR1 VAL 28 HG13 0.29 -0.05 -0.15 -0.04 0.97 1.02 2r1jR1 VAL 28 HG23 0.15 0.03 -0.15 -0.04 0.95 0.94 2r1jR1 GLY 29 H 0.03 0.55 0.01 -0.55 8.43 8.47 2r1jR1 GLY 29 HA2 0.02 0.03 0.28 -0.51 4.01 3.84 2r1jR1 GLY 29 HA3 0.04 0.11 0.77 -0.51 4.01 4.42 2r1jR1 VAL 30 H 0.00 0.45 0.16 -0.55 8.24 8.30 2r1jR1 VAL 30 HA -0.02 0.22 0.90 -0.75 4.13 4.48 2r1jR1 VAL 30 HB -0.17 -0.19 0.11 -0.04 2.12 1.83 2r1jR1 VAL 30 HG13 0.15 0.02 -0.23 -0.04 0.97 0.87 2r1jR1 VAL 30 HG23 -0.29 0.03 -0.18 -0.04 0.95 0.47 2r1jR1 SER 31 H -0.11 0.09 0.13 -0.55 8.46 8.01 2r1jR1 SER 31 HA -0.07 0.23 0.47 -0.75 4.49 4.36 2r1jR1 SER 31 HB2 -0.08 -0.03 0.17 -0.04 3.95 3.97 2r1jR1 SER 31 HB3 -0.07 0.16 0.12 -0.04 3.93 4.10 2r1jR1 ASN 32 H -0.08 0.22 0.17 -0.55 8.53 8.30 2r1jR1 ASN 32 HA -0.11 0.20 0.36 -0.75 4.76 4.46 2r1jR1 ASN 32 HB2 -0.06 -0.03 -0.06 -0.04 2.88 2.68 2r1jR1 ASN 32 HB3 -0.05 0.03 0.08 -0.04 2.79 2.80 2r1jR1 ASN 32 HD21 -0.04 0.07 -0.05 -0.04 7.03 6.97 2r1jR1 ASN 32 HD22 -0.05 -0.01 -0.10 -0.04 7.74 7.55 2r1jR1 VAL 33 H -0.11 0.07 -0.18 -0.55 8.24 7.48 2r1jR1 VAL 33 HA -0.10 0.12 0.40 -0.75 4.13 3.79 2r1jR1 VAL 33 HB -0.10 -0.04 0.02 -0.04 2.12 1.96 2r1jR1 VAL 33 HG13 -0.08 0.03 -0.13 -0.04 0.97 0.76 2r1jR1 VAL 33 HG23 -0.06 0.02 0.02 -0.04 0.95 0.89 2r1jR1 ALA 34 H -0.25 0.07 -0.30 -0.55 8.40 7.37 2r1jR1 ALA 34 HA -0.41 0.08 0.43 -0.75 4.34 3.69 2r1jR1 ALA 34 HB3 -0.58 0.04 0.01 -0.04 1.41 0.85 2r1jR1 ILE 35 H -0.46 0.32 -0.33 -0.55 8.25 7.24 2r1jR1 ILE 35 HA -0.57 0.07 0.32 -0.75 4.18 3.25 2r1jR1 ILE 35 HB -0.16 0.08 0.12 -0.04 1.89 1.89 2r1jR1 ILE 35 HG12 -0.27 0.12 -0.00 -0.04 1.49 1.29 2r1jR1 ILE 35 HG13 -0.09 0.08 -0.01 -0.04 1.21 1.15 2r1jR1 ILE 35 HG23 0.01 -0.00 -0.12 -0.04 0.93 0.77 2r1jR1 ILE 35 HD13 -0.18 0.01 -0.16 -0.04 0.88 0.50 2r1jR1 SER 36 H -0.18 0.47 -0.16 -0.55 8.46 8.05 2r1jR1 SER 36 HA -0.04 0.03 0.43 -0.75 4.49 4.16 2r1jR1 SER 36 HB2 -0.06 -0.04 0.10 -0.04 3.95 3.91 2r1jR1 SER 36 HB3 -0.09 0.09 0.17 -0.04 3.93 4.05 2r1jR1 GLN 37 H -0.18 0.57 -0.18 -0.55 8.47 8.13 2r1jR1 GLN 37 HA 0.00 0.03 0.41 -0.75 4.36 4.05 2r1jR1 GLN 37 HB2 -0.16 0.09 0.11 -0.04 2.15 2.14 2r1jR1 GLN 37 HB3 0.04 -0.07 -0.05 -0.04 2.02 1.89 2r1jR1 GLN 37 HG2 -0.02 -0.00 -0.03 -0.04 2.40 2.30 2r1jR1 GLN 37 HG3 -0.08 0.08 0.02 -0.04 2.39 2.37 2r1jR1 GLN 37 HE21 -0.04 -0.03 -0.09 -0.04 6.97 6.77 2r1jR1 GLN 37 HE22 -0.03 0.02 -0.07 -0.04 7.69 7.57 2r1jR1 TRP 38 H -0.13 0.56 -0.21 -0.55 7.97 7.64 2r1jR1 TRP 38 HA -0.00 0.23 0.45 -0.75 4.62 4.54 2r1jR1 TRP 38 HB2 0.00 0.12 0.14 -0.04 3.23 3.45 2r1jR1 TRP 38 HB3 -0.00 -0.04 -0.01 -0.04 3.23 3.14 2r1jR1 TRP 38 HD1 -0.00 -0.02 -0.45 -0.04 7.22 6.71 2r1jR1 TRP 38 HE1 -0.00 -0.04 -0.29 -0.04 10.20 9.83 2r1jR1 TRP 38 HE3 0.00 0.05 -0.08 -0.04 7.59 7.52 2r1jR1 TRP 38 HZ2 0.00 -0.08 -0.09 -0.04 7.44 7.23 2r1jR1 TRP 38 HZ3 0.01 0.05 -0.11 -0.04 7.13 7.03 2r1jR1 TRP 38 HH2 0.00 0.02 -0.13 -0.04 7.19 7.05 2r1jR1 GLU 39 H 0.13 0.55 -0.09 -0.55 8.60 8.64 2r1jR1 GLU 39 HA 0.11 0.09 0.51 -0.75 4.29 4.25 2r1jR1 GLU 39 HB2 0.05 0.04 0.14 -0.04 2.09 2.27 2r1jR1 GLU 39 HB3 0.05 -0.03 0.02 -0.04 1.99 1.99 2r1jR1 GLU 39 HG2 0.10 -0.03 -0.00 -0.04 2.34 2.37 2r1jR1 GLU 39 HG3 0.12 0.15 0.03 -0.04 2.34 2.59 2r1jR1 ARG 40 H 0.06 0.43 -0.23 -0.55 8.46 8.18 2r1jR1 ARG 40 HA 0.03 0.11 0.58 -0.75 4.34 4.31 2r1jR1 ARG 40 HB2 0.03 0.02 0.11 -0.04 1.90 2.02 2r1jR1 ARG 40 HB3 0.02 -0.02 0.13 -0.04 1.80 1.89 2r1jR1 ARG 40 HG2 0.02 -0.00 -0.01 -0.04 1.67 1.63 2r1jR1 ARG 40 HG3 0.02 0.04 0.02 -0.04 1.67 1.71 2r1jR1 ARG 40 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 2r1jR1 ARG 40 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 2r1jR1 SER 41 H 0.09 0.34 -0.60 -0.55 8.46 7.74 2r1jR1 SER 41 HA 0.07 0.12 0.34 -0.75 4.49 4.26 2r1jR1 SER 41 HB2 0.02 0.21 0.01 -0.04 3.95 4.15 2r1jR1 SER 41 HB3 0.02 -0.04 0.21 -0.04 3.93 4.08 2r1jR1 GLU 42 H 0.08 0.35 -0.13 -0.55 8.60 8.34 2r1jR1 GLU 42 HA 0.04 0.11 0.53 -0.75 4.29 4.21 2r1jR1 GLU 42 HB2 0.03 0.00 0.04 -0.04 2.09 2.13 2r1jR1 GLU 42 HB3 0.05 -0.08 0.06 -0.04 1.99 1.98 2r1jR1 GLU 42 HG2 0.03 -0.03 -0.16 -0.04 2.34 2.13 2r1jR1 GLU 42 HG3 0.03 0.03 0.06 -0.04 2.34 2.42 2r1jR1 THR 43 H 0.15 0.31 -0.07 -0.55 8.28 8.12 2r1jR1 THR 43 HA 0.08 0.19 0.49 -0.75 4.39 4.39 2r1jR1 THR 43 HB 0.18 0.01 0.02 -0.04 4.32 4.50 2r1jR1 THR 43 HG23 0.08 -0.01 -0.18 -0.04 1.22 1.07 2r1jR1 GLU 44 H 0.05 0.20 0.09 -0.55 8.60 8.40 2r1jR1 GLU 44 HA -0.16 0.21 0.86 -0.75 4.29 4.45 2r1jR1 GLU 44 HB2 -0.06 -0.04 0.02 -0.04 2.09 1.96 2r1jR1 GLU 44 HB3 -0.15 0.08 0.02 -0.04 1.99 1.90 2r1jR1 GLU 44 HG2 -0.06 0.05 -0.04 -0.04 2.34 2.25 2r1jR1 GLU 44 HG3 -0.02 -0.04 -0.29 -0.04 2.34 1.95 2r1jR1 PRO 45 HA -0.33 -0.03 0.39 -0.51 4.44 3.95 2r1jR1 PRO 45 HB2 -0.66 0.01 -0.20 -0.04 2.28 1.39 2r1jR1 PRO 45 HB3 -2.41 0.02 -0.06 -0.04 2.02 -0.48 2r1jR1 PRO 45 HG2 -0.51 0.03 0.03 -0.04 2.03 1.54 2r1jR1 PRO 45 HG3 -0.93 0.07 -0.01 -0.04 2.03 1.12 2r1jR1 PRO 45 HD2 -0.45 0.12 0.18 -0.04 3.68 3.48 2r1jR1 PRO 45 HD3 -1.20 0.14 0.09 -0.04 3.65 2.65 2r1jR1 ASN 46 H 0.00 0.03 0.13 -0.55 8.53 8.14 2r1jR1 ASN 46 HA -0.04 0.22 0.53 -0.75 4.76 4.71 2r1jR1 ASN 46 HB2 0.01 0.01 0.19 -0.04 2.88 3.04 2r1jR1 ASN 46 HB3 0.04 0.10 0.14 -0.04 2.79 3.03 2r1jR1 ASN 46 HD21 0.06 0.05 0.02 -0.04 7.03 7.12 2r1jR1 ASN 46 HD22 0.05 0.09 0.05 -0.04 7.74 7.89 2r1jR1 GLY 47 H -0.02 0.17 0.14 -0.55 8.43 8.18 2r1jR1 GLY 47 HA2 -0.05 0.14 0.32 -0.51 4.01 3.91 2r1jR1 GLY 47 HA3 -0.02 0.08 0.38 -0.51 4.01 3.94 2r1jR1 GLU 48 H -0.00 0.10 -0.00 -0.55 8.60 8.15 2r1jR1 GLU 48 HA -0.00 0.11 0.39 -0.75 4.29 4.03 2r1jR1 GLU 48 HB2 0.01 0.02 0.11 -0.04 2.09 2.20 2r1jR1 GLU 48 HB3 0.02 -0.05 0.08 -0.04 1.99 2.01 2r1jR1 GLU 48 HG2 0.03 0.05 -0.20 -0.04 2.34 2.19 2r1jR1 GLU 48 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 2r1jR1 ASN 49 H 0.01 -0.00 -0.36 -0.55 8.53 7.64 2r1jR1 ASN 49 HA 0.07 0.19 0.45 -0.75 4.76 4.72 2r1jR1 ASN 49 HB2 0.02 -0.11 0.01 -0.04 2.88 2.76 2r1jR1 ASN 49 HB3 0.25 0.04 -0.05 -0.04 2.79 2.99 2r1jR1 ASN 49 HD21 0.18 0.07 -0.03 -0.04 7.03 7.21 2r1jR1 ASN 49 HD22 0.32 -0.10 0.00 -0.04 7.74 7.92 2r1jR1 LEU 50 H -0.12 0.57 -0.28 -0.55 8.37 7.99 2r1jR1 LEU 50 HA -0.28 0.02 0.39 -0.75 4.35 3.73 2r1jR1 LEU 50 HB2 -0.20 0.12 -0.03 -0.04 1.64 1.49 2r1jR1 LEU 50 HB3 -0.11 0.09 0.10 -0.04 1.64 1.68 2r1jR1 LEU 50 HG -0.09 -0.06 -0.21 -0.04 1.64 1.24 2r1jR1 LEU 50 HD13 -0.17 -0.00 0.03 -0.04 0.93 0.74 2r1jR1 LEU 50 HD23 -0.10 0.01 -0.05 -0.04 0.89 0.71 2r1jR1 LEU 51 H -0.05 0.45 -0.12 -0.55 8.37 8.10 2r1jR1 LEU 51 HA -0.02 0.01 0.46 -0.75 4.35 4.04 2r1jR1 LEU 51 HB2 -0.01 0.09 0.18 -0.04 1.64 1.86 2r1jR1 LEU 51 HB3 -0.00 0.02 0.01 -0.04 1.64 1.62 2r1jR1 LEU 51 HG -0.01 -0.01 0.02 -0.04 1.64 1.60 2r1jR1 LEU 51 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 2r1jR1 LEU 51 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.81 2r1jR1 ALA 52 H 0.00 0.49 -0.08 -0.55 8.40 8.27 2r1jR1 ALA 52 HA 0.02 0.03 0.42 -0.75 4.34 4.06 2r1jR1 ALA 52 HB3 0.05 0.02 0.15 -0.04 1.41 1.59 2r1jR1 LEU 53 H 0.01 0.59 -0.24 -0.55 8.37 8.18 2r1jR1 LEU 53 HA 0.10 0.02 0.42 -0.75 4.35 4.13 2r1jR1 LEU 53 HB2 0.08 -0.03 0.07 -0.04 1.64 1.72 2r1jR1 LEU 53 HB3 -0.10 0.10 0.16 -0.04 1.64 1.76 2r1jR1 LEU 53 HG 0.04 0.01 -0.29 -0.04 1.64 1.36 2r1jR1 LEU 53 HD13 0.25 -0.02 -0.04 -0.04 0.93 1.08 2r1jR1 LEU 53 HD23 -0.14 -0.02 -0.07 -0.04 0.89 0.62 2r1jR1 SER 54 H -0.01 0.55 -0.19 -0.55 8.46 8.26 2r1jR1 SER 54 HA 0.03 -0.02 0.24 -0.75 4.49 3.99 2r1jR1 SER 54 HB2 0.02 0.10 -0.16 -0.04 3.95 3.87 2r1jR1 SER 54 HB3 -0.01 -0.04 -0.02 -0.04 3.93 3.82 2r1jR1 LYS 55 H 0.02 0.41 -0.25 -0.55 8.42 8.05 2r1jR1 LYS 55 HA 0.01 0.02 0.46 -0.75 4.32 4.06 2r1jR1 LYS 55 HB2 0.02 0.13 0.16 -0.04 1.87 2.13 2r1jR1 LYS 55 HB3 0.01 -0.03 0.02 -0.04 1.79 1.75 2r1jR1 LYS 55 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 2r1jR1 LYS 55 HG3 0.01 0.10 0.07 -0.04 1.46 1.59 2r1jR1 LYS 55 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 2r1jR1 LYS 55 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 2r1jR1 LYS 55 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 2r1jR1 LYS 55 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2r1jR1 ALA 56 H 0.04 0.51 -0.09 -0.55 8.40 8.31 2r1jR1 ALA 56 HA 0.03 0.03 0.45 -0.75 4.34 4.09 2r1jR1 ALA 56 HB3 0.05 0.00 0.05 -0.04 1.41 1.47 2r1jR1 LEU 57 H 0.04 0.46 -0.33 -0.55 8.37 7.99 2r1jR1 LEU 57 HA 0.04 0.14 0.62 -0.75 4.35 4.39 2r1jR1 LEU 57 HB2 0.06 0.02 -0.03 -0.04 1.64 1.65 2r1jR1 LEU 57 HB3 0.06 -0.07 0.04 -0.04 1.64 1.63 2r1jR1 LEU 57 HG 0.07 0.08 -0.07 -0.04 1.64 1.69 2r1jR1 LEU 57 HD13 0.09 -0.03 -0.06 -0.04 0.93 0.88 2r1jR1 LEU 57 HD23 0.06 -0.02 -0.22 -0.04 0.89 0.67 2r1jR1 GLN 58 H 0.02 0.30 -0.55 -0.55 8.47 7.69 2r1jR1 GLN 58 HA 0.00 0.02 0.33 -0.75 4.36 3.96 2r1jR1 GLN 58 HB2 -0.01 0.16 -0.06 -0.04 2.15 2.20 2r1jR1 GLN 58 HB3 -0.01 -0.11 0.19 -0.04 2.02 2.05 2r1jR1 GLN 58 HG2 0.00 -0.01 0.02 -0.04 2.40 2.37 2r1jR1 GLN 58 HG3 0.01 0.12 -0.25 -0.04 2.39 2.23 2r1jR1 GLN 58 HE21 0.00 -0.06 -0.01 -0.04 6.97 6.86 2r1jR1 GLN 58 HE22 0.01 0.10 -0.03 -0.04 7.69 7.72 2r1jR1 CYS 59 H 0.02 0.64 0.07 -0.55 8.50 8.67 2r1jR1 CYS 59 HA -0.03 0.09 0.62 -0.75 4.58 4.50 2r1jR1 CYS 59 HB2 -0.03 -0.20 0.11 -0.04 2.97 2.81 2r1jR1 CYS 59 HB3 -0.06 0.19 -0.21 -0.04 2.97 2.86 2r1jR1 SER 60 H 0.05 0.07 0.13 -0.55 8.46 8.16 2r1jR1 SER 60 HA 0.02 0.28 0.67 -0.75 4.49 4.71 2r1jR1 SER 60 HB2 0.03 0.04 0.13 -0.04 3.95 4.10 2r1jR1 SER 60 HB3 0.03 0.11 0.09 -0.04 3.93 4.11 2r1jR1 PRO 61 HA -0.01 0.14 0.40 -0.51 4.44 4.46 2r1jR1 PRO 61 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.22 2r1jR1 PRO 61 HB3 -0.04 0.05 -0.00 -0.04 2.02 1.99 2r1jR1 PRO 61 HG2 -0.01 0.05 0.06 -0.04 2.03 2.10 2r1jR1 PRO 61 HG3 -0.01 0.12 0.06 -0.04 2.03 2.15 2r1jR1 PRO 61 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 2r1jR1 PRO 61 HD3 0.01 0.25 0.25 -0.04 3.65 4.11 2r1jR1 ASP 62 H 0.02 0.14 -0.17 -0.55 8.40 7.84 2r1jR1 ASP 62 HA -0.02 0.11 0.36 -0.75 4.63 4.33 2r1jR1 ASP 62 HB2 0.03 -0.05 0.01 -0.04 2.71 2.65 2r1jR1 ASP 62 HB3 0.01 0.11 -0.14 -0.04 2.70 2.64 2r1jR1 TYR 63 H 0.13 0.07 -0.39 -0.55 8.29 7.54 2r1jR1 TYR 63 HA -0.01 -0.06 0.19 -0.75 4.56 3.93 2r1jR1 TYR 63 HB2 -0.01 -0.06 0.08 -0.04 3.06 3.03 2r1jR1 TYR 63 HB3 -0.01 0.20 0.10 -0.04 2.98 3.23 2r1jR1 TYR 63 HD2 -0.01 -0.18 -0.01 -0.04 7.15 6.91 2r1jR1 TYR 63 HE2 -0.00 0.08 -0.03 -0.04 6.85 6.86 2r1jR1 LEU 64 H 0.03 0.34 -0.23 -0.55 8.37 7.95 2r1jR1 LEU 64 HA -0.27 0.04 0.34 -0.75 4.35 3.71 2r1jR1 LEU 64 HB2 -0.07 0.06 0.08 -0.04 1.64 1.67 2r1jR1 LEU 64 HB3 -0.09 -0.02 -0.04 -0.04 1.64 1.45 2r1jR1 LEU 64 HG 0.10 0.07 -0.06 -0.04 1.64 1.71 2r1jR1 LEU 64 HD13 -0.01 0.00 -0.14 -0.04 0.93 0.74 2r1jR1 LEU 64 HD23 0.07 -0.00 -0.17 -0.04 0.89 0.75 2r1jR1 LEU 65 H -0.09 0.49 -0.14 -0.55 8.37 8.09 2r1jR1 LEU 65 HA -0.10 -0.02 0.39 -0.75 4.35 3.86 2r1jR1 LEU 65 HB2 -0.06 -0.00 0.14 -0.04 1.64 1.67 2r1jR1 LEU 65 HB3 -0.06 -0.00 -0.05 -0.04 1.64 1.48 2r1jR1 LEU 65 HG -0.09 0.02 0.02 -0.04 1.64 1.55 2r1jR1 LEU 65 HD13 -0.05 -0.03 -0.08 -0.04 0.93 0.73 2r1jR1 LEU 65 HD23 -0.09 -0.01 0.00 -0.04 0.89 0.76 2r1jR1 LYS 66 H -0.10 0.60 -0.08 -0.55 8.42 8.28 2r1jR1 LYS 66 HA -0.09 0.19 0.91 -0.75 4.32 4.58 2r1jR1 LYS 66 HB2 -0.04 0.03 0.18 -0.04 1.87 1.99 2r1jR1 LYS 66 HB3 -0.05 -0.03 -0.05 -0.04 1.79 1.62 2r1jR1 LYS 66 HG2 -0.04 -0.15 -0.06 -0.04 1.46 1.16 2r1jR1 LYS 66 HG3 -0.03 0.14 -0.10 -0.04 1.46 1.42 2r1jR1 LYS 66 HD2 -0.03 -0.03 -0.04 -0.04 1.69 1.56 2r1jR1 LYS 66 HD3 -0.02 -0.10 -0.04 -0.04 1.68 1.48 2r1jR1 LYS 66 HE2 -0.02 0.07 -0.00 -0.04 2.99 3.00 2r1jR1 LYS 66 HE3 -0.01 -0.07 -0.02 -0.04 2.99 2.85 2r1jR1 GLY 67 H -0.28 0.48 -0.10 -0.55 8.43 7.99 2r1jR1 GLY 67 HA2 -0.58 -0.01 0.44 -0.51 4.01 3.35 2r1jR1 GLY 67 HA3 -0.15 0.06 0.42 -0.51 4.01 3.83 2r1jR1 ASP 68 H 0.63 0.06 0.05 -0.55 8.40 8.59 2r1jR1 ASP 68 HA 0.23 -0.01 0.17 -0.75 4.63 4.27 2r1jR1 ASP 68 HB2 0.06 0.23 -0.03 -0.04 2.71 2.93 2r1jR1 ASP 68 HB3 0.07 -0.03 0.02 -0.04 2.70 2.72