============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 12 1.040 312.508-149.764 55.003 -99.200 -91.000 TRP6 12 1.020 313.474-151.890 55.368 -99.200 -91.000 TRP 26 1.040 332.380-142.605 71.213 -99.200 -91.000 TRP6 26 1.020 334.534-143.550 70.997 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w0cR1 VAL 5 HA -0.01 -0.05 0.22 -0.75 4.13 3.54 2w0cR1 VAL 5 HB -0.01 -0.05 0.05 -0.04 2.12 2.06 2w0cR1 VAL 5 HG13 -0.02 -0.02 -0.01 -0.04 0.97 0.88 2w0cR1 VAL 5 HG23 -0.01 0.04 -0.07 -0.04 0.95 0.87 2w0cR1 PRO 6 HA -0.02 0.09 0.60 -0.51 4.44 4.59 2w0cR1 PRO 6 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.21 2w0cR1 PRO 6 HB3 -0.00 0.00 0.09 -0.04 2.02 2.07 2w0cR1 PRO 6 HG2 -0.01 0.02 0.07 -0.04 2.03 2.06 2w0cR1 PRO 6 HG3 -0.00 0.01 0.07 -0.04 2.03 2.06 2w0cR1 PRO 6 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 2w0cR1 PRO 6 HD3 -0.01 0.10 0.15 -0.04 3.65 3.85 2w0cR1 THR 7 H -0.03 0.25 0.22 -0.55 8.28 8.17 2w0cR1 THR 7 HA -0.02 0.08 0.60 -0.75 4.39 4.29 2w0cR1 THR 7 HB -0.06 -0.02 -0.05 -0.04 4.32 4.15 2w0cR1 THR 7 HG23 -0.04 0.02 -0.04 -0.04 1.22 1.12 2w0cR1 SER 8 H -0.02 0.17 0.15 -0.55 8.46 8.22 2w0cR1 SER 8 HA -0.02 0.15 0.90 -0.75 4.49 4.76 2w0cR1 SER 8 HB2 -0.01 0.01 0.01 -0.04 3.95 3.92 2w0cR1 SER 8 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.90 2w0cR1 VAL 9 H -0.02 0.26 0.17 -0.55 8.24 8.09 2w0cR1 VAL 9 HA -0.02 0.07 0.58 -0.75 4.13 4.01 2w0cR1 VAL 9 HB -0.04 0.07 -0.16 -0.04 2.12 1.95 2w0cR1 VAL 9 HG13 -0.09 -0.00 -0.12 -0.04 0.97 0.71 2w0cR1 VAL 9 HG23 -0.04 0.08 -0.02 -0.04 0.95 0.94 2w0cR1 PRO 10 HA 0.02 0.11 0.65 -0.51 4.44 4.71 2w0cR1 PRO 10 HB2 0.01 -0.03 0.11 -0.04 2.28 2.33 2w0cR1 PRO 10 HB3 0.01 0.01 0.11 -0.04 2.02 2.12 2w0cR1 PRO 10 HG2 -0.00 0.04 -0.01 -0.04 2.03 2.02 2w0cR1 PRO 10 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 2w0cR1 PRO 10 HD2 -0.01 0.12 0.20 -0.04 3.68 3.95 2w0cR1 PRO 10 HD3 -0.00 0.10 0.12 -0.04 3.65 3.83 2w0cR1 THR 11 H 0.03 0.02 0.09 -0.55 8.28 7.88 2w0cR1 THR 11 HA 0.04 -0.05 0.35 -0.75 4.39 3.99 2w0cR1 THR 11 HB 0.01 0.20 0.08 -0.04 4.32 4.57 2w0cR1 THR 11 HG23 0.03 0.01 0.04 -0.04 1.22 1.25 2w0cR1 ASN 12 H 0.08 0.07 0.09 -0.55 8.53 8.22 2w0cR1 ASN 12 HA 0.29 0.02 0.50 -0.75 4.76 4.82 2w0cR1 ASN 12 HB2 0.11 -0.03 0.12 -0.04 2.88 3.04 2w0cR1 ASN 12 HB3 0.22 0.10 -0.02 -0.04 2.79 3.05 2w0cR1 ASN 12 HD21 0.04 -0.01 0.02 -0.04 7.03 7.04 2w0cR1 ASN 12 HD22 0.07 0.03 0.01 -0.04 7.74 7.81 2w0cR1 GLN 13 H 0.26 0.08 0.15 -0.55 8.47 8.42 2w0cR1 GLN 13 HA -0.17 0.06 0.36 -0.75 4.36 3.85 2w0cR1 GLN 13 HB2 -1.93 -0.05 0.01 -0.04 2.15 0.14 2w0cR1 GLN 13 HB3 -0.74 0.03 0.02 -0.04 2.02 1.29 2w0cR1 GLN 13 HG2 -0.36 0.04 0.01 -0.04 2.40 2.05 2w0cR1 GLN 13 HG3 -0.38 0.07 0.09 -0.04 2.39 2.12 2w0cR1 GLN 13 HE21 -0.29 -0.04 0.07 -0.04 6.97 6.66 2w0cR1 GLN 13 HE22 -0.22 0.11 0.07 -0.04 7.69 7.60 2w0cR1 SER 14 H -0.12 0.10 0.15 -0.55 8.46 8.04 2w0cR1 SER 14 HA 0.05 0.09 0.34 -0.75 4.49 4.22 2w0cR1 SER 14 HB2 -0.00 -0.00 0.03 -0.04 3.95 3.93 2w0cR1 SER 14 HB3 -0.02 0.03 0.12 -0.04 3.93 4.02 2w0cR1 VAL 15 H -0.16 0.10 0.00 -0.55 8.24 7.64 2w0cR1 VAL 15 HA 0.08 0.19 0.90 -0.75 4.13 4.55 2w0cR1 VAL 15 HB -0.01 -0.00 -0.03 -0.04 2.12 2.04 2w0cR1 VAL 15 HG13 -0.08 -0.01 -0.01 -0.04 0.97 0.83 2w0cR1 VAL 15 HG23 0.02 0.01 -0.06 -0.04 0.95 0.89 2w0cR1 TRP 16 H 0.26 0.19 0.12 -0.55 7.97 8.00 2w0cR1 TRP 16 HA -0.00 0.19 0.86 -0.75 4.62 4.92 2w0cR1 TRP 16 HB2 -0.00 -0.01 -0.04 -0.04 3.23 3.14 2w0cR1 TRP 16 HB3 -0.00 0.02 -0.02 -0.04 3.23 3.18 2w0cR1 TRP 16 HD1 -0.00 0.03 -0.28 -0.04 7.22 6.93 2w0cR1 TRP 16 HE1 -0.00 0.19 -0.05 -0.04 10.20 10.30 2w0cR1 TRP 16 HE3 -0.00 -0.03 0.05 -0.04 7.59 7.57 2w0cR1 TRP 16 HZ2 -0.00 -0.12 0.08 -0.04 7.44 7.36 2w0cR1 TRP 16 HZ3 -0.00 -0.00 0.04 -0.04 7.13 7.12 2w0cR1 TRP 16 HH2 -0.00 0.02 0.03 -0.04 7.19 7.19 2w0cR1 GLY 17 H 0.25 0.18 0.12 -0.55 8.43 8.43 2w0cR1 GLY 17 HA2 0.08 0.08 0.60 -0.51 4.01 4.26 2w0cR1 GLY 17 HA3 0.10 0.04 0.38 -0.51 4.01 4.03 2w0cR1 ASN 18 H 0.07 0.24 0.14 -0.55 8.53 8.44 2w0cR1 ASN 18 HA 0.05 0.19 0.69 -0.75 4.76 4.94 2w0cR1 ASN 18 HB2 0.04 -0.00 0.16 -0.04 2.88 3.04 2w0cR1 ASN 18 HB3 0.03 -0.00 0.16 -0.04 2.79 2.94 2w0cR1 ASN 18 HD21 0.07 0.01 0.00 -0.04 7.03 7.07 2w0cR1 ASN 18 HD22 0.04 -0.02 0.04 -0.04 7.74 7.76 2w0cR1 VAL 19 H 0.05 0.24 -0.43 -0.55 8.24 7.54 2w0cR1 VAL 19 HA 0.02 0.16 0.82 -0.75 4.13 4.38 2w0cR1 VAL 19 HB 0.03 0.03 -0.02 -0.04 2.12 2.11 2w0cR1 VAL 19 HG13 0.03 0.00 0.02 -0.04 0.97 0.98 2w0cR1 VAL 19 HG23 0.02 -0.03 -0.01 -0.04 0.95 0.88 2w0cR1 SER 20 H 0.02 0.24 0.06 -0.55 8.46 8.23 2w0cR1 SER 20 HA 0.01 0.19 0.78 -0.75 4.49 4.71 2w0cR1 SER 20 HB2 0.01 -0.08 0.15 -0.04 3.95 3.98 2w0cR1 SER 20 HB3 0.00 0.11 -0.04 -0.04 3.93 3.96 2w0cR1 THR 21 H 0.02 0.22 -0.20 -0.55 8.28 7.77 2w0cR1 THR 21 HA 0.02 0.11 0.21 -0.75 4.39 3.97 2w0cR1 THR 21 HB 0.02 -0.09 0.18 -0.04 4.32 4.39 2w0cR1 THR 21 HG23 0.02 0.03 -0.08 -0.04 1.22 1.15 2w0cR1 GLY 22 H 0.02 0.16 0.09 -0.55 8.43 8.15 2w0cR1 GLY 22 HA2 0.03 0.12 0.38 -0.51 4.01 4.03 2w0cR1 GLY 22 HA3 0.02 0.10 0.31 -0.51 4.01 3.94 2w0cR1 LEU 23 H 0.02 0.05 -0.32 -0.55 8.37 7.58 2w0cR1 LEU 23 HA 0.03 0.11 0.47 -0.75 4.35 4.21 2w0cR1 LEU 23 HB2 0.01 -0.01 0.00 -0.04 1.64 1.60 2w0cR1 LEU 23 HB3 -0.00 0.05 -0.02 -0.04 1.64 1.63 2w0cR1 LEU 23 HG 0.01 0.03 0.00 -0.04 1.64 1.64 2w0cR1 LEU 23 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 2w0cR1 LEU 23 HD23 -0.01 0.03 -0.00 -0.04 0.89 0.86 2w0cR1 ASP 24 H 0.02 0.49 -0.11 -0.55 8.40 8.25 2w0cR1 ASP 24 HA 0.02 0.03 0.51 -0.75 4.63 4.44 2w0cR1 ASP 24 HB2 0.02 0.24 0.21 -0.04 2.71 3.13 2w0cR1 ASP 24 HB3 0.02 -0.03 0.00 -0.04 2.70 2.65 2w0cR1 ALA 25 H 0.03 0.30 -0.17 -0.55 8.40 8.02 2w0cR1 ALA 25 HA 0.04 0.05 0.46 -0.75 4.34 4.13 2w0cR1 ALA 25 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 2w0cR1 LEU 26 H 0.07 0.32 -0.28 -0.55 8.37 7.93 2w0cR1 LEU 26 HA 0.12 0.07 0.65 -0.75 4.35 4.45 2w0cR1 LEU 26 HB2 0.12 0.11 0.23 -0.04 1.64 2.06 2w0cR1 LEU 26 HB3 0.28 -0.02 0.01 -0.04 1.64 1.86 2w0cR1 LEU 26 HG 0.13 -0.02 0.05 -0.04 1.64 1.76 2w0cR1 LEU 26 HD13 0.06 0.09 -0.00 -0.04 0.93 1.04 2w0cR1 LEU 26 HD23 0.11 -0.01 0.00 -0.04 0.89 0.95 2w0cR1 ILE 27 H 0.10 0.70 0.10 -0.55 8.25 8.60 2w0cR1 ILE 27 HA 0.17 -0.01 0.39 -0.75 4.18 3.97 2w0cR1 ILE 27 HB 0.04 0.05 0.23 -0.04 1.89 2.17 2w0cR1 ILE 27 HG12 -0.10 -0.03 0.05 -0.04 1.49 1.37 2w0cR1 ILE 27 HG13 -0.02 0.10 0.11 -0.04 1.21 1.36 2w0cR1 ILE 27 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 2w0cR1 ILE 27 HD13 -0.03 -0.03 -0.08 -0.04 0.88 0.70 2w0cR1 SER 28 H 0.09 0.61 -0.27 -0.55 8.46 8.34 2w0cR1 SER 28 HA 0.07 0.02 0.53 -0.75 4.49 4.36 2w0cR1 SER 28 HB2 0.04 -0.05 0.04 -0.04 3.95 3.95 2w0cR1 SER 28 HB3 0.04 0.03 0.10 -0.04 3.93 4.07 2w0cR1 GLY 29 H 0.11 0.38 -0.22 -0.55 8.43 8.16 2w0cR1 GLY 29 HA2 0.00 -0.00 0.51 -0.51 4.01 4.01 2w0cR1 GLY 29 HA3 -0.00 0.10 0.37 -0.51 4.01 3.97 2w0cR1 TRP 30 H 0.38 0.43 -0.11 -0.55 7.97 8.12 2w0cR1 TRP 30 HA -0.00 0.03 0.57 -0.75 4.62 4.47 2w0cR1 TRP 30 HB2 -0.00 0.16 0.15 -0.04 3.23 3.50 2w0cR1 TRP 30 HB3 -0.00 -0.02 0.01 -0.04 3.23 3.18 2w0cR1 TRP 30 HD1 0.00 0.19 -0.25 -0.04 7.22 7.13 2w0cR1 TRP 30 HE1 0.00 -0.03 -0.06 -0.04 10.20 10.08 2w0cR1 TRP 30 HE3 -0.00 -0.01 0.02 -0.04 7.59 7.56 2w0cR1 TRP 30 HZ2 0.00 -0.01 -0.02 -0.04 7.44 7.38 2w0cR1 TRP 30 HZ3 -0.00 0.01 -0.00 -0.04 7.13 7.09 2w0cR1 TRP 30 HH2 -0.00 0.01 -0.01 -0.04 7.19 7.15 2w0cR1 ALA 31 H 0.19 0.46 -0.16 -0.55 8.40 8.33 2w0cR1 ALA 31 HA 0.10 0.02 0.56 -0.75 4.34 4.27 2w0cR1 ALA 31 HB3 0.07 0.03 0.14 -0.04 1.41 1.61 2w0cR1 ARG 32 H 0.05 0.50 -0.14 -0.55 8.46 8.32 2w0cR1 ARG 32 HA 0.02 0.04 0.56 -0.75 4.34 4.19 2w0cR1 ARG 32 HB2 -0.01 0.12 0.23 -0.04 1.90 2.20 2w0cR1 ARG 32 HB3 -0.01 -0.05 0.02 -0.04 1.80 1.72 2w0cR1 ARG 32 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 2w0cR1 ARG 32 HG3 0.02 0.13 0.04 -0.04 1.67 1.83 2w0cR1 ARG 32 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.11 2w0cR1 ARG 32 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.15 2w0cR1 VAL 33 H -0.02 0.51 -0.10 -0.55 8.24 8.09 2w0cR1 VAL 33 HA -0.04 0.02 0.49 -0.75 4.13 3.85 2w0cR1 VAL 33 HB -0.14 0.08 0.16 -0.04 2.12 2.18 2w0cR1 VAL 33 HG13 -0.08 0.03 0.04 -0.04 0.97 0.92 2w0cR1 VAL 33 HG23 -0.09 -0.02 0.05 -0.04 0.95 0.84 2w0cR1 GLU 34 H 0.05 0.38 -0.33 -0.55 8.60 8.15 2w0cR1 GLU 34 HA 0.04 0.04 0.56 -0.75 4.29 4.17 2w0cR1 GLU 34 HB2 0.06 0.19 0.16 -0.04 2.09 2.45 2w0cR1 GLU 34 HB3 0.04 -0.04 0.01 -0.04 1.99 1.96 2w0cR1 GLU 34 HG2 0.08 -0.05 0.06 -0.04 2.34 2.38 2w0cR1 GLU 34 HG3 0.13 0.16 0.10 -0.04 2.34 2.69 2w0cR1 GLN 35 H 0.02 0.38 -0.24 -0.55 8.47 8.09 2w0cR1 GLN 35 HA 0.01 0.04 0.54 -0.75 4.36 4.19 2w0cR1 GLN 35 HB2 0.01 0.19 0.17 -0.04 2.15 2.48 2w0cR1 GLN 35 HB3 0.01 -0.05 0.06 -0.04 2.02 1.99 2w0cR1 GLN 35 HG2 0.01 -0.05 0.04 -0.04 2.40 2.37 2w0cR1 GLN 35 HG3 0.02 0.19 0.12 -0.04 2.39 2.68 2w0cR1 GLN 35 HE21 0.02 -0.04 -0.02 -0.04 6.97 6.88 2w0cR1 GLN 35 HE22 0.02 0.02 -0.01 -0.04 7.69 7.68 2w0cR1 ILE 36 H -0.00 0.33 -0.22 -0.55 8.25 7.81 2w0cR1 ILE 36 HA -0.01 0.05 0.56 -0.75 4.18 4.03 2w0cR1 ILE 36 HB -0.02 0.14 0.18 -0.04 1.89 2.16 2w0cR1 ILE 36 HG12 -0.01 -0.03 0.03 -0.04 1.49 1.43 2w0cR1 ILE 36 HG13 -0.01 0.19 0.07 -0.04 1.21 1.42 2w0cR1 ILE 36 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.79 2w0cR1 ILE 36 HD13 -0.03 -0.02 -0.02 -0.04 0.88 0.77 2w0cR1 LYS 37 H 0.00 0.50 -0.11 -0.55 8.42 8.26 2w0cR1 LYS 37 HA -0.00 0.04 0.52 -0.75 4.32 4.13 2w0cR1 LYS 37 HB2 0.01 0.14 0.19 -0.04 1.87 2.17 2w0cR1 LYS 37 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 2w0cR1 LYS 37 HG2 -0.00 -0.04 0.05 -0.04 1.46 1.44 2w0cR1 LYS 37 HG3 -0.00 0.16 0.12 -0.04 1.46 1.69 2w0cR1 LYS 37 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 2w0cR1 LYS 37 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 2w0cR1 LYS 37 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2w0cR1 LYS 37 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.87 2w0cR1 ALA 38 H 0.01 0.46 -0.21 -0.55 8.40 8.11 2w0cR1 ALA 38 HA 0.01 0.03 0.50 -0.75 4.34 4.12 2w0cR1 ALA 38 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 2w0cR1 ALA 39 H 0.00 0.39 -0.32 -0.55 8.40 7.93 2w0cR1 ALA 39 HA 0.00 0.02 0.48 -0.75 4.34 4.09 2w0cR1 ALA 39 HB3 -0.00 0.04 0.13 -0.04 1.41 1.54 2w0cR1 LYS 40 H -0.00 0.38 -0.25 -0.55 8.42 8.00 2w0cR1 LYS 40 HA -0.00 0.01 0.58 -0.75 4.32 4.15 2w0cR1 LYS 40 HB2 -0.00 0.17 0.17 -0.04 1.87 2.17 2w0cR1 LYS 40 HB3 -0.00 -0.08 0.05 -0.04 1.79 1.72 2w0cR1 LYS 40 HG2 -0.00 -0.07 0.04 -0.04 1.46 1.38 2w0cR1 LYS 40 HG3 -0.00 0.19 0.10 -0.04 1.46 1.70 2w0cR1 LYS 40 HD2 -0.01 0.01 0.03 -0.04 1.69 1.69 2w0cR1 LYS 40 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 2w0cR1 LYS 40 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2w0cR1 LYS 40 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.90 2w0cR1 ALA 41 H 0.00 0.41 -0.12 -0.55 8.40 8.15 2w0cR1 ALA 41 HA 0.00 0.01 0.34 -0.75 4.34 3.94 2w0cR1 ALA 41 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 2w0cR1 SER 42 H 0.00 0.28 -0.52 -0.55 8.46 7.68 2w0cR1 SER 42 HA 0.00 0.05 0.50 -0.75 4.49 4.28 2w0cR1 SER 42 HB2 0.00 -0.09 0.11 -0.04 3.95 3.93 2w0cR1 SER 42 HB3 0.00 0.04 0.10 -0.04 3.93 4.03 2w0cR1 THR 43 H 0.00 0.46 -0.31 -0.55 8.28 7.88 2w0cR1 THR 43 HA 0.00 0.17 0.90 -0.75 4.39 4.71 2w0cR1 THR 43 HB -0.00 -0.01 0.10 -0.04 4.32 4.36 2w0cR1 THR 43 HG23 -0.00 -0.09 0.10 -0.04 1.22 1.19 2w0cR1 GLY 44 H 0.00 0.18 0.17 -0.55 8.43 8.24 2w0cR1 GLY 44 HA2 0.00 0.13 0.47 -0.51 4.01 4.10 2w0cR1 GLY 44 HA3 0.00 0.07 0.35 -0.51 4.01 3.92 2w0cR1 GLN 45 H -0.00 0.09 -0.16 -0.55 8.47 7.86 2w0cR1 GLN 45 HA -0.00 0.09 0.50 -0.75 4.36 4.20 2w0cR1 GLN 45 HB2 -0.00 0.03 0.03 -0.04 2.15 2.17 2w0cR1 GLN 45 HB3 -0.00 0.05 0.03 -0.04 2.02 2.05 2w0cR1 GLN 45 HG2 -0.00 0.03 0.02 -0.04 2.40 2.41 2w0cR1 GLN 45 HG3 -0.00 -0.07 0.05 -0.04 2.39 2.32 2w0cR1 GLN 45 HE21 -0.00 0.02 0.01 -0.04 6.97 6.96 2w0cR1 GLN 45 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.64 2w0cR1 GLY 46 H -0.00 0.31 -0.26 -0.55 8.43 7.93 2w0cR1 GLY 46 HA2 -0.00 0.03 0.51 -0.51 4.01 4.03 2w0cR1 GLY 46 HA3 -0.00 0.29 0.30 -0.51 4.01 4.09 2w0cR1 ARG 47 H 0.00 0.26 -0.17 -0.55 8.46 8.00 2w0cR1 ARG 47 HA 0.00 0.08 0.49 -0.75 4.34 4.16 2w0cR1 ARG 47 HB2 0.00 0.09 0.13 -0.04 1.90 2.08 2w0cR1 ARG 47 HB3 0.00 -0.01 0.02 -0.04 1.80 1.76 2w0cR1 ARG 47 HG2 0.00 -0.01 0.02 -0.04 1.67 1.64 2w0cR1 ARG 47 HG3 0.00 0.10 0.05 -0.04 1.67 1.78 2w0cR1 ARG 47 HD2 0.00 -0.02 0.02 -0.04 3.22 3.17 2w0cR1 ARG 47 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 2w0cR1 VAL 48 H -0.00 0.31 -0.18 -0.55 8.24 7.82 2w0cR1 VAL 48 HA -0.00 0.08 0.47 -0.75 4.13 3.92 2w0cR1 VAL 48 HB -0.00 0.04 0.11 -0.04 2.12 2.23 2w0cR1 VAL 48 HG13 -0.00 0.01 -0.00 -0.04 0.97 0.94 2w0cR1 VAL 48 HG23 -0.00 -0.01 0.02 -0.04 0.95 0.92 2w0cR1 GLU 49 H -0.00 0.31 -0.32 -0.55 8.60 8.04 2w0cR1 GLU 49 HA -0.00 0.05 0.55 -0.75 4.29 4.13 2w0cR1 GLU 49 HB2 -0.00 0.14 0.16 -0.04 2.09 2.35 2w0cR1 GLU 49 HB3 -0.00 -0.03 -0.00 -0.04 1.99 1.91 2w0cR1 GLU 49 HG2 -0.00 -0.05 0.05 -0.04 2.34 2.30 2w0cR1 GLU 49 HG3 -0.00 0.12 0.09 -0.04 2.34 2.50 2w0cR1 GLN 50 H -0.00 0.32 -0.21 -0.55 8.47 8.04 2w0cR1 GLN 50 HA -0.00 0.05 0.51 -0.75 4.36 4.17 2w0cR1 GLN 50 HB2 0.00 0.11 0.11 -0.04 2.15 2.34 2w0cR1 GLN 50 HB3 0.00 -0.02 0.08 -0.04 2.02 2.04 2w0cR1 GLN 50 HG2 -0.00 -0.04 0.04 -0.04 2.40 2.35 2w0cR1 GLN 50 HG3 -0.00 0.15 0.10 -0.04 2.39 2.59 2w0cR1 GLN 50 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 2w0cR1 GLN 50 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63 2w0cR1 ALA 51 H -0.00 0.21 -0.42 -0.55 8.40 7.64 2w0cR1 ALA 51 HA 0.00 0.08 0.48 -0.75 4.34 4.14 2w0cR1 ALA 51 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 2w0cR1 MET 52 H -0.00 0.27 -0.43 -0.55 8.47 7.76 2w0cR1 MET 52 HA -0.00 0.04 0.45 -0.75 4.52 4.25 2w0cR1 MET 52 HB2 -0.00 0.15 0.08 -0.04 2.15 2.34 2w0cR1 MET 52 HB3 -0.00 -0.08 0.07 -0.04 2.03 1.98 2w0cR1 MET 52 HG2 -0.00 -0.06 0.02 -0.04 2.63 2.55 2w0cR1 MET 52 HG3 -0.00 0.19 0.11 -0.04 2.56 2.82 2w0cR1 MET 52 HE3 -0.00 -0.01 -0.03 -0.04 2.10 2.02 2w0cR1 THR 53 H -0.00 0.26 -0.38 -0.55 8.28 7.61 2w0cR1 THR 53 HA -0.00 0.12 0.62 -0.75 4.39 4.37 2w0cR1 THR 53 HB -0.00 0.05 0.13 -0.04 4.32 4.46 2w0cR1 THR 53 HG23 -0.00 0.00 -0.05 -0.04 1.22 1.13 2w0cR1 PRO 54 HA 0.00 0.18 0.77 -0.51 4.44 4.88 2w0cR1 PRO 54 HB2 0.00 -0.05 -0.02 -0.04 2.28 2.17 2w0cR1 PRO 54 HB3 0.00 0.06 0.01 -0.04 2.02 2.05 2w0cR1 PRO 54 HG2 -0.00 -0.04 -0.04 -0.04 2.03 1.92 2w0cR1 PRO 54 HG3 -0.00 0.04 0.03 -0.04 2.03 2.06 2w0cR1 PRO 54 HD2 -0.00 0.02 0.25 -0.04 3.68 3.90 2w0cR1 PRO 54 HD3 -0.00 0.42 0.31 -0.04 3.65 4.34 2w0cR1 GLU 55 H 0.00 0.18 0.07 -0.55 8.60 8.30 2w0cR1 GLU 55 HA 0.00 0.18 0.86 -0.75 4.29 4.58 2w0cR1 GLU 55 HB2 0.00 -0.03 0.18 -0.04 2.09 2.20 2w0cR1 GLU 55 HB3 0.00 -0.01 0.05 -0.04 1.99 1.99 2w0cR1 GLU 55 HG2 0.00 0.05 -0.03 -0.04 2.34 2.32 2w0cR1 GLU 55 HG3 0.00 0.02 -0.30 -0.04 2.34 2.02 2w0cR1 LEU 56 H 0.00 0.28 0.07 -0.55 8.37 8.17 2w0cR1 LEU 56 HA 0.00 0.13 0.81 -0.75 4.35 4.54 2w0cR1 LEU 56 HB2 0.00 0.01 -0.07 -0.04 1.64 1.54 2w0cR1 LEU 56 HB3 0.00 0.04 0.09 -0.04 1.64 1.73 2w0cR1 LEU 56 HG 0.00 0.02 0.06 -0.04 1.64 1.68 2w0cR1 LEU 56 HD13 0.00 0.01 -0.34 -0.04 0.93 0.56 2w0cR1 LEU 56 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.83 2w0cR1 ASP 57 H 0.00 0.07 0.13 -0.55 8.40 8.06 2w0cR1 ASP 57 HA 0.00 0.07 0.53 -0.75 4.63 4.48 2w0cR1 ASP 57 HB2 0.00 0.03 0.08 -0.04 2.71 2.78 2w0cR1 ASP 57 HB3 0.00 -0.02 0.16 -0.04 2.70 2.80 2w0cR1 ASN 58 H 0.00 0.04 0.15 -0.55 8.53 8.18 2w0cR1 ASN 58 HA 0.00 0.12 0.47 -0.75 4.76 4.59 2w0cR1 ASN 58 HB2 0.00 -0.04 0.06 -0.04 2.88 2.87 2w0cR1 ASN 58 HB3 0.00 0.05 0.06 -0.04 2.79 2.85 2w0cR1 ASN 58 HD21 0.00 0.00 0.02 -0.04 7.03 7.02 2w0cR1 ASN 58 HD22 0.00 0.00 0.02 -0.04 7.74 7.72 2w0cR1 GLY 59 H -0.00 0.16 0.18 -0.55 8.43 8.22 2w0cR1 GLY 59 HA2 0.00 0.13 0.84 -0.51 4.01 4.47 2w0cR1 GLY 59 HA3 -0.00 0.05 0.28 -0.51 4.01 3.83 2w0cR1 ALA 60 H -0.00 0.14 0.17 -0.55 8.40 8.17 2w0cR1 ALA 60 HA -0.00 0.17 0.84 -0.75 4.34 4.60 2w0cR1 ALA 60 HB3 0.00 0.01 0.05 -0.04 1.41 1.42 2w0cR1 ALA 61 H -0.00 0.26 0.22 -0.55 8.40 8.34 2w0cR1 ALA 61 HA -0.00 0.15 0.66 -0.75 4.34 4.39 2w0cR1 ALA 61 HB3 -0.00 0.02 -0.04 -0.04 1.41 1.35 2w0cR1 VAL 62 H -0.00 0.29 0.14 -0.55 8.24 8.12 2w0cR1 VAL 62 HA -0.00 0.07 0.51 -0.75 4.13 3.95 2w0cR1 VAL 62 HB -0.00 0.14 0.01 -0.04 2.12 2.23 2w0cR1 VAL 62 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.79 2w0cR1 VAL 62 HG23 -0.00 -0.00 -0.10 -0.04 0.95 0.81 2w0cR1 VAL 63 H -0.00 0.30 0.19 -0.55 8.24 8.18 2w0cR1 VAL 63 HA -0.00 0.12 0.66 -0.75 4.13 4.15 2w0cR1 VAL 63 HB -0.00 0.05 -0.20 -0.04 2.12 1.93 2w0cR1 VAL 63 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.81 2w0cR1 VAL 63 HG23 -0.00 0.02 0.02 -0.04 0.95 0.96 2w0cR1 VAL 64 H -0.00 0.35 0.24 -0.55 8.24 8.28 2w0cR1 VAL 64 HA -0.00 0.12 0.53 -0.75 4.13 4.03 2w0cR1 VAL 64 HB -0.00 0.08 -0.13 -0.04 2.12 2.03 2w0cR1 VAL 64 HG13 -0.00 -0.01 -0.14 -0.04 0.97 0.78 2w0cR1 VAL 64 HG23 -0.00 -0.01 0.10 -0.04 0.95 1.00 2w0cR1 GLU 65 H -0.00 0.11 0.13 -0.55 8.60 8.30 2w0cR1 GLU 65 HA -0.00 0.00 0.31 -0.75 4.29 3.85 2w0cR1 GLU 65 HB2 -0.00 0.24 0.50 -0.04 2.09 2.79 2w0cR1 GLU 65 HB3 -0.00 -0.07 0.11 -0.04 1.99 1.99 2w0cR1 GLU 65 HG2 -0.00 -0.03 -0.01 -0.04 2.34 2.26 2w0cR1 GLU 65 HG3 -0.00 -0.12 -0.44 -0.04 2.34 1.74 2w0cR1 ALA 66 H -0.00 0.16 0.09 -0.55 8.40 8.10 2w0cR1 ALA 66 HA -0.00 0.26 0.90 -0.75 4.34 4.74 2w0cR1 ALA 66 HB3 -0.00 0.00 0.07 -0.04 1.41 1.44 2w0cR1 PRO 67 HA -0.00 0.19 0.55 -0.51 4.44 4.67 2w0cR1 PRO 67 HB2 -0.00 0.03 0.05 -0.04 2.28 2.32 2w0cR1 PRO 67 HB3 -0.00 0.04 -0.02 -0.04 2.02 2.00 2w0cR1 PRO 67 HG2 -0.00 0.03 0.03 -0.04 2.03 2.05 2w0cR1 PRO 67 HG3 -0.00 0.06 -0.03 -0.04 2.03 2.01 2w0cR1 PRO 67 HD2 -0.00 0.09 0.15 -0.04 3.68 3.88 2w0cR1 PRO 67 HD3 -0.00 0.30 -0.11 -0.04 3.65 3.80