============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 40 1.000 1.335 3.637 -7.460 -99.200 -91.000 PHE 48 1.000 3.900 -4.298 -2.929 -99.200 -91.000 HIS 52 0.900 3.044 0.629 2.698 -99.200 -91.000 TYR 54 0.840 8.099 5.087 -3.867 -99.200 -91.000 HIS 58 0.900 7.423 -3.271 -1.830 -99.200 -91.000 PHE 62 1.000 13.009 -10.702 -7.822 -99.200 -91.000 PHE 64 1.000 14.712 -5.964 -4.148 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wfpA19 GLY 1 HA2 -0.00 -0.05 0.17 -0.51 4.01 3.62 1wfpA19 GLY 1 HA3 -0.00 -0.03 0.16 -0.51 4.01 3.62 1wfpA19 SER 2 H -0.00 0.17 0.14 -0.55 8.46 8.23 1wfpA19 SER 2 HA -0.00 0.18 0.82 -0.75 4.49 4.74 1wfpA19 SER 2 HB2 -0.00 0.08 -0.08 -0.04 3.95 3.90 1wfpA19 SER 2 HB3 -0.00 -0.04 -0.01 -0.04 3.93 3.84 1wfpA19 SER 3 H -0.00 0.27 0.18 -0.55 8.46 8.36 1wfpA19 SER 3 HA -0.00 0.13 0.69 -0.75 4.49 4.55 1wfpA19 SER 3 HB2 -0.00 0.09 -0.12 -0.04 3.95 3.88 1wfpA19 SER 3 HB3 -0.00 -0.01 -0.04 -0.04 3.93 3.84 1wfpA19 GLY 4 H -0.00 0.23 0.19 -0.55 8.43 8.30 1wfpA19 GLY 4 HA2 -0.00 0.03 0.32 -0.51 4.01 3.85 1wfpA19 GLY 4 HA3 -0.00 0.17 0.75 -0.51 4.01 4.42 1wfpA19 SER 5 H -0.00 0.26 0.19 -0.55 8.46 8.36 1wfpA19 SER 5 HA -0.00 0.12 0.61 -0.75 4.49 4.46 1wfpA19 SER 5 HB2 -0.00 -0.03 -0.04 -0.04 3.95 3.84 1wfpA19 SER 5 HB3 -0.00 0.03 0.03 -0.04 3.93 3.94 1wfpA19 SER 6 H -0.00 0.28 0.16 -0.55 8.46 8.35 1wfpA19 SER 6 HA -0.00 0.09 0.64 -0.75 4.49 4.46 1wfpA19 SER 6 HB2 -0.00 0.07 -0.23 -0.04 3.95 3.75 1wfpA19 SER 6 HB3 -0.00 0.00 -0.02 -0.04 3.93 3.87 1wfpA19 GLY 7 H -0.00 0.13 0.02 -0.55 8.43 8.02 1wfpA19 GLY 7 HA2 -0.00 -0.04 0.37 -0.51 4.01 3.83 1wfpA19 GLY 7 HA3 -0.00 0.24 0.84 -0.51 4.01 4.58 1wfpA19 THR 8 H -0.00 0.14 0.07 -0.55 8.28 7.94 1wfpA19 THR 8 HA -0.01 0.28 0.79 -0.75 4.39 4.70 1wfpA19 THR 8 HB -0.01 0.03 0.18 -0.04 4.32 4.48 1wfpA19 THR 8 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.11 1wfpA19 ARG 9 H -0.01 0.14 -0.49 -0.55 8.46 7.55 1wfpA19 ARG 9 HA -0.01 0.04 0.59 -0.75 4.34 4.20 1wfpA19 ARG 9 HB2 -0.00 -0.05 0.01 -0.04 1.90 1.81 1wfpA19 ARG 9 HB3 -0.01 0.06 0.03 -0.04 1.80 1.84 1wfpA19 ARG 9 HG2 -0.01 0.03 -0.14 -0.04 1.67 1.51 1wfpA19 ARG 9 HG3 -0.00 -0.02 -0.01 -0.04 1.67 1.60 1wfpA19 ARG 9 HD2 -0.00 0.03 -0.09 -0.04 3.22 3.12 1wfpA19 ARG 9 HD3 -0.00 0.01 -0.05 -0.04 3.22 3.13 1wfpA19 GLY 10 H -0.01 0.05 0.03 -0.55 8.43 7.95 1wfpA19 GLY 10 HA2 -0.01 -0.09 0.34 -0.51 4.01 3.74 1wfpA19 GLY 10 HA3 -0.01 0.20 0.50 -0.51 4.01 4.19 1wfpA19 GLY 11 H -0.01 -0.03 0.02 -0.55 8.43 7.87 1wfpA19 GLY 11 HA2 -0.01 -0.06 0.31 -0.51 4.01 3.74 1wfpA19 GLY 11 HA3 -0.01 0.06 0.22 -0.51 4.01 3.77 1wfpA19 ASP 12 H -0.01 0.04 0.16 -0.55 8.40 8.04 1wfpA19 ASP 12 HA -0.01 0.17 0.48 -0.75 4.63 4.51 1wfpA19 ASP 12 HB2 -0.01 -0.08 0.19 -0.04 2.71 2.76 1wfpA19 ASP 12 HB3 -0.01 -0.00 -0.00 -0.04 2.70 2.64 1wfpA19 SER 13 H -0.02 0.05 -0.06 -0.55 8.46 7.89 1wfpA19 SER 13 HA -0.02 0.22 0.84 -0.75 4.49 4.78 1wfpA19 SER 13 HB2 -0.02 -0.01 0.00 -0.04 3.95 3.88 1wfpA19 SER 13 HB3 -0.02 0.05 0.17 -0.04 3.93 4.09 1wfpA19 ALA 14 H -0.02 0.47 -0.12 -0.55 8.40 8.18 1wfpA19 ALA 14 HA -0.03 0.07 0.28 -0.75 4.34 3.90 1wfpA19 ALA 14 HB3 -0.02 0.06 -0.15 -0.04 1.41 1.26 1wfpA19 ALA 15 H -0.04 0.18 0.07 -0.55 8.40 8.06 1wfpA19 ALA 15 HA -0.04 0.30 0.87 -0.75 4.34 4.72 1wfpA19 ALA 15 HB3 -0.09 -0.02 0.20 -0.04 1.41 1.46 1wfpA19 ALA 16 H -0.03 0.07 -0.51 -0.55 8.40 7.38 1wfpA19 ALA 16 HA -0.02 0.18 0.41 -0.75 4.34 4.16 1wfpA19 ALA 16 HB3 -0.02 0.01 -0.11 -0.04 1.41 1.24 1wfpA19 PRO 17 HA -0.01 -0.07 0.49 -0.51 4.44 4.33 1wfpA19 PRO 17 HB2 -0.01 0.01 0.21 -0.04 2.28 2.46 1wfpA19 PRO 17 HB3 -0.01 0.05 0.13 -0.04 2.02 2.15 1wfpA19 PRO 17 HG2 -0.01 0.04 0.12 -0.04 2.03 2.14 1wfpA19 PRO 17 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 1wfpA19 PRO 17 HD2 -0.01 0.15 0.13 -0.04 3.68 3.90 1wfpA19 PRO 17 HD3 -0.01 0.20 0.07 -0.04 3.65 3.86 1wfpA19 LEU 18 H -0.01 0.41 0.41 -0.55 8.37 8.63 1wfpA19 LEU 18 HA -0.01 0.18 0.81 -0.75 4.35 4.58 1wfpA19 LEU 18 HB2 -0.01 0.00 0.11 -0.04 1.64 1.70 1wfpA19 LEU 18 HB3 -0.01 -0.02 -0.27 -0.04 1.64 1.31 1wfpA19 LEU 18 HG -0.01 -0.01 -0.05 -0.04 1.64 1.53 1wfpA19 LEU 18 HD13 -0.01 0.04 -0.18 -0.04 0.93 0.74 1wfpA19 LEU 18 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 1wfpA19 ASP 19 H -0.01 0.04 0.22 -0.55 8.40 8.10 1wfpA19 ASP 19 HA -0.01 0.10 0.45 -0.75 4.63 4.42 1wfpA19 ASP 19 HB2 -0.01 0.01 0.17 -0.04 2.71 2.85 1wfpA19 ASP 19 HB3 -0.01 0.20 -0.15 -0.04 2.70 2.70 1wfpA19 PRO 20 HA -0.01 0.08 0.41 -0.51 4.44 4.41 1wfpA19 PRO 20 HB2 -0.01 0.08 -0.08 -0.04 2.28 2.23 1wfpA19 PRO 20 HB3 -0.01 0.06 0.07 -0.04 2.02 2.11 1wfpA19 PRO 20 HG2 -0.01 -0.00 0.03 -0.04 2.03 2.01 1wfpA19 PRO 20 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 1wfpA19 PRO 20 HD2 -0.01 0.11 0.24 -0.04 3.68 3.99 1wfpA19 PRO 20 HD3 -0.01 0.14 0.15 -0.04 3.65 3.89 1wfpA19 PRO 21 HA -0.01 0.16 0.40 -0.51 4.44 4.48 1wfpA19 PRO 21 HB2 -0.01 0.10 0.20 -0.04 2.28 2.53 1wfpA19 PRO 21 HB3 -0.01 -0.15 0.17 -0.04 2.02 1.99 1wfpA19 PRO 21 HG2 -0.01 0.09 0.14 -0.04 2.03 2.21 1wfpA19 PRO 21 HG3 -0.01 0.00 0.16 -0.04 2.03 2.14 1wfpA19 PRO 21 HD2 -0.01 0.15 0.17 -0.04 3.68 3.95 1wfpA19 PRO 21 HD3 -0.01 -0.05 0.23 -0.04 3.65 3.77 1wfpA19 LYS 22 H -0.01 0.30 0.31 -0.55 8.42 8.46 1wfpA19 LYS 22 HA -0.01 0.22 0.91 -0.75 4.32 4.69 1wfpA19 LYS 22 HB2 -0.01 -0.05 0.10 -0.04 1.87 1.87 1wfpA19 LYS 22 HB3 -0.01 0.01 0.00 -0.04 1.79 1.75 1wfpA19 LYS 22 HG2 -0.01 -0.10 -0.57 -0.04 1.46 0.74 1wfpA19 LYS 22 HG3 -0.01 -0.00 -0.07 -0.04 1.46 1.34 1wfpA19 LYS 22 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1wfpA19 LYS 22 HD3 -0.01 0.07 -0.09 -0.04 1.68 1.62 1wfpA19 LYS 22 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.84 1wfpA19 LYS 22 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.90 1wfpA19 SER 23 H -0.01 -0.03 0.19 -0.55 8.46 8.06 1wfpA19 SER 23 HA -0.01 0.25 0.90 -0.75 4.49 4.88 1wfpA19 SER 23 HB2 -0.01 -0.07 0.13 -0.04 3.95 3.96 1wfpA19 SER 23 HB3 -0.01 0.01 -0.02 -0.04 3.93 3.87 1wfpA19 THR 24 H -0.01 -0.01 0.16 -0.55 8.28 7.87 1wfpA19 THR 24 HA -0.02 -0.03 0.39 -0.75 4.39 3.98 1wfpA19 THR 24 HB -0.02 -0.02 0.15 -0.04 4.32 4.39 1wfpA19 THR 24 HG23 -0.02 0.01 0.02 -0.04 1.22 1.19 1wfpA19 ALA 25 H -0.02 0.03 0.20 -0.55 8.40 8.06 1wfpA19 ALA 25 HA -0.02 0.19 0.80 -0.75 4.34 4.56 1wfpA19 ALA 25 HB3 -0.01 0.00 0.04 -0.04 1.41 1.40 1wfpA19 THR 26 H -0.02 0.12 0.12 -0.55 8.28 7.95 1wfpA19 THR 26 HA -0.04 0.14 0.57 -0.75 4.39 4.30 1wfpA19 THR 26 HB -0.02 -0.11 0.17 -0.04 4.32 4.31 1wfpA19 THR 26 HG23 -0.03 -0.02 -0.16 -0.04 1.22 0.97 1wfpA19 ARG 27 H -0.05 0.34 0.18 -0.55 8.46 8.37 1wfpA19 ARG 27 HA -0.02 -0.09 0.51 -0.75 4.34 3.98 1wfpA19 ARG 27 HB2 -0.04 0.12 -0.22 -0.04 1.90 1.72 1wfpA19 ARG 27 HB3 -0.02 -0.15 -0.68 -0.04 1.80 0.91 1wfpA19 ARG 27 HG2 -0.01 0.04 -0.33 -0.04 1.67 1.32 1wfpA19 ARG 27 HG3 -0.02 -0.04 -1.03 -0.04 1.67 0.54 1wfpA19 ARG 27 HD2 -0.02 0.03 -0.17 -0.04 3.22 3.03 1wfpA19 ARG 27 HD3 -0.01 0.10 -0.17 -0.04 3.22 3.09 1wfpA19 CYS 28 H -0.01 0.28 0.10 -0.55 8.50 8.32 1wfpA19 CYS 28 HA -0.14 0.38 0.54 -0.75 4.58 4.61 1wfpA19 CYS 28 HB2 0.07 0.17 0.18 -0.04 2.97 3.36 1wfpA19 CYS 28 HB3 0.04 -0.28 0.17 -0.04 2.97 2.86 1wfpA19 LEU 29 H -0.60 0.07 0.29 -0.55 8.37 7.58 1wfpA19 LEU 29 HA -0.25 0.29 0.87 -0.75 4.35 4.51 1wfpA19 LEU 29 HB2 -0.79 0.05 0.05 -0.04 1.64 0.91 1wfpA19 LEU 29 HB3 -1.30 -0.04 0.02 -0.04 1.64 0.28 1wfpA19 LEU 29 HG -0.12 0.01 0.12 -0.04 1.64 1.62 1wfpA19 LEU 29 HD13 -0.14 0.02 0.10 -0.04 0.93 0.86 1wfpA19 LEU 29 HD23 0.01 -0.00 0.01 -0.04 0.89 0.86 1wfpA19 SER 30 H -0.06 -0.23 0.12 -0.55 8.46 7.75 1wfpA19 SER 30 HA -0.02 0.34 0.95 -0.75 4.49 5.00 1wfpA19 SER 30 HB2 -0.01 -0.14 0.16 -0.04 3.95 3.91 1wfpA19 SER 30 HB3 -0.32 0.10 -0.00 -0.04 3.93 3.67 1wfpA19 CYS 31 H 0.10 -0.18 0.12 -0.55 8.50 8.00 1wfpA19 CYS 31 HA 0.05 0.34 0.81 -0.75 4.58 5.03 1wfpA19 CYS 31 HB2 0.13 0.10 0.07 -0.04 2.97 3.23 1wfpA19 CYS 31 HB3 0.33 0.04 -0.00 -0.04 2.97 3.29 1wfpA19 ASN 32 H 0.00 -0.18 -0.32 -0.55 8.53 7.48 1wfpA19 ASN 32 HA -0.04 0.35 0.15 -0.75 4.76 4.47 1wfpA19 ASN 32 HB2 -0.02 0.05 -0.23 -0.04 2.88 2.63 1wfpA19 ASN 32 HB3 -0.00 0.17 -0.12 -0.04 2.79 2.80 1wfpA19 ASN 32 HD21 -0.00 0.03 0.04 -0.04 7.03 7.06 1wfpA19 ASN 32 HD22 -0.01 -0.02 -0.00 -0.04 7.74 7.66 1wfpA19 LYS 33 H 0.03 -0.13 -0.08 -0.55 8.42 7.68 1wfpA19 LYS 33 HA 0.02 0.28 0.77 -0.75 4.32 4.64 1wfpA19 LYS 33 HB2 0.05 0.10 -0.08 -0.04 1.87 1.90 1wfpA19 LYS 33 HB3 0.06 -0.17 0.00 -0.04 1.79 1.65 1wfpA19 LYS 33 HG2 0.03 0.14 -0.34 -0.04 1.46 1.26 1wfpA19 LYS 33 HG3 0.03 0.06 -0.02 -0.04 1.46 1.49 1wfpA19 LYS 33 HD2 0.03 0.06 -0.06 -0.04 1.69 1.69 1wfpA19 LYS 33 HD3 0.04 -0.09 -0.06 -0.04 1.68 1.53 1wfpA19 LYS 33 HE2 0.07 -0.12 -0.05 -0.04 2.99 2.85 1wfpA19 LYS 33 HE3 0.07 -0.13 -0.29 -0.04 2.99 2.60 1wfpA19 LYS 34 H 0.01 0.21 0.12 -0.55 8.42 8.20 1wfpA19 LYS 34 HA -0.00 0.20 0.47 -0.75 4.32 4.23 1wfpA19 LYS 34 HB2 0.00 0.03 0.16 -0.04 1.87 2.03 1wfpA19 LYS 34 HB3 0.01 -0.01 0.17 -0.04 1.79 1.92 1wfpA19 LYS 34 HG2 -0.00 0.01 0.01 -0.04 1.46 1.43 1wfpA19 LYS 34 HG3 -0.00 -0.05 -0.13 -0.04 1.46 1.23 1wfpA19 LYS 34 HD2 -0.01 -0.05 0.04 -0.04 1.69 1.63 1wfpA19 LYS 34 HD3 -0.01 0.10 0.05 -0.04 1.68 1.78 1wfpA19 LYS 34 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.95 1wfpA19 LYS 34 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.96 1wfpA19 VAL 35 H -0.00 0.21 0.21 -0.55 8.24 8.11 1wfpA19 VAL 35 HA 0.03 0.17 0.60 -0.75 4.13 4.17 1wfpA19 VAL 35 HB 0.03 0.01 -0.28 -0.04 2.12 1.84 1wfpA19 VAL 35 HG13 0.08 -0.01 -0.42 -0.04 0.97 0.58 1wfpA19 VAL 35 HG23 -0.01 0.03 -0.46 -0.04 0.95 0.46 1wfpA19 GLY 36 H -0.02 0.19 -0.10 -0.55 8.43 7.96 1wfpA19 GLY 36 HA2 -0.02 0.04 0.30 -0.51 4.01 3.81 1wfpA19 GLY 36 HA3 -0.02 -0.01 0.30 -0.51 4.01 3.77 1wfpA19 VAL 37 H -0.04 0.09 0.22 -0.55 8.24 7.96 1wfpA19 VAL 37 HA -0.06 0.17 0.73 -0.75 4.13 4.22 1wfpA19 VAL 37 HB -0.04 -0.01 0.07 -0.04 2.12 2.10 1wfpA19 VAL 37 HG13 -0.04 0.01 -0.02 -0.04 0.97 0.88 1wfpA19 VAL 37 HG23 -0.06 0.01 0.04 -0.04 0.95 0.91 1wfpA19 THR 38 H -0.06 0.15 0.11 -0.55 8.28 7.92 1wfpA19 THR 38 HA -0.19 0.13 0.60 -0.75 4.39 4.18 1wfpA19 THR 38 HB -0.05 -0.04 0.22 -0.04 4.32 4.41 1wfpA19 THR 38 HG23 -0.04 -0.02 0.03 -0.04 1.22 1.15 1wfpA19 GLY 39 H -0.18 0.13 -1.13 -0.55 8.43 6.70 1wfpA19 GLY 39 HA2 -0.00 0.10 0.64 -0.51 4.01 4.23 1wfpA19 GLY 39 HA3 -0.05 -0.05 0.08 -0.51 4.01 3.48 1wfpA19 PHE 40 H 0.25 0.27 0.07 -0.55 8.34 8.37 1wfpA19 PHE 40 HA 0.01 0.14 0.74 -0.75 4.62 4.76 1wfpA19 PHE 40 HB2 0.01 -0.10 -0.05 -0.04 3.15 2.98 1wfpA19 PHE 40 HB3 -0.04 0.08 -0.03 -0.04 3.06 3.02 1wfpA19 PHE 40 HD2 -0.02 0.06 -0.23 -0.04 7.28 7.05 1wfpA19 PHE 40 HE2 -0.02 -0.12 0.02 -0.04 7.38 7.21 1wfpA19 PHE 40 HZ -0.02 -0.03 0.00 -0.04 7.32 7.23 1wfpA19 LYS 41 H 0.07 0.13 0.05 -0.55 8.42 8.12 1wfpA19 LYS 41 HA 0.14 0.26 0.52 -0.75 4.32 4.48 1wfpA19 LYS 41 HB2 0.03 -0.01 0.07 -0.04 1.87 1.92 1wfpA19 LYS 41 HB3 0.04 -0.02 -0.02 -0.04 1.79 1.76 1wfpA19 LYS 41 HG2 0.02 -0.01 -0.05 -0.04 1.46 1.38 1wfpA19 LYS 41 HG3 0.05 -0.03 0.07 -0.04 1.46 1.51 1wfpA19 LYS 41 HD2 0.04 -0.01 -0.23 -0.04 1.69 1.44 1wfpA19 LYS 41 HD3 0.01 -0.00 -0.08 -0.04 1.68 1.57 1wfpA19 LYS 41 HE2 0.01 -0.18 -0.27 -0.04 2.99 2.52 1wfpA19 LYS 41 HE3 0.00 0.10 -0.22 -0.04 2.99 2.83 1wfpA19 CYS 42 H 0.14 0.32 0.30 -0.55 8.50 8.71 1wfpA19 CYS 42 HA 0.08 0.25 0.89 -0.75 4.58 5.05 1wfpA19 CYS 42 HB2 -0.01 0.26 -0.10 -0.04 2.97 3.08 1wfpA19 CYS 42 HB3 0.16 -0.13 0.02 -0.04 2.97 2.97 1wfpA19 ARG 43 H 0.09 0.22 0.16 -0.55 8.46 8.38 1wfpA19 ARG 43 HA -0.11 0.12 0.39 -0.75 4.34 3.99 1wfpA19 ARG 43 HB2 0.07 0.02 -0.02 -0.04 1.90 1.93 1wfpA19 ARG 43 HB3 -0.14 0.07 0.10 -0.04 1.80 1.80 1wfpA19 ARG 43 HG2 0.10 0.00 0.11 -0.04 1.67 1.84 1wfpA19 ARG 43 HG3 0.26 -0.02 0.12 -0.04 1.67 1.98 1wfpA19 ARG 43 HD2 0.52 0.02 0.03 -0.04 3.22 3.74 1wfpA19 ARG 43 HD3 0.23 0.04 0.04 -0.04 3.22 3.49 1wfpA19 CYS 44 H 0.05 0.01 -0.51 -0.55 8.50 7.50 1wfpA19 CYS 44 HA -0.07 0.15 0.50 -0.75 4.58 4.41 1wfpA19 CYS 44 HB2 0.11 0.08 0.16 -0.04 2.97 3.28 1wfpA19 CYS 44 HB3 0.13 -0.10 0.07 -0.04 2.97 3.03 1wfpA19 GLY 45 H -0.04 0.41 -0.68 -0.55 8.43 7.57 1wfpA19 GLY 45 HA2 -0.01 0.04 0.31 -0.51 4.01 3.83 1wfpA19 GLY 45 HA3 -0.03 0.05 0.36 -0.51 4.01 3.88 1wfpA19 SER 46 H 0.13 -0.06 -0.33 -0.55 8.46 7.66 1wfpA19 SER 46 HA -0.03 0.27 0.93 -0.75 4.49 4.91 1wfpA19 SER 46 HB2 0.27 -0.12 -0.09 -0.04 3.95 3.98 1wfpA19 SER 46 HB3 -0.37 -0.04 -0.03 -0.04 3.93 3.45 1wfpA19 THR 47 H -0.19 0.22 0.10 -0.55 8.28 7.85 1wfpA19 THR 47 HA 0.14 0.21 0.75 -0.75 4.39 4.74 1wfpA19 THR 47 HB -0.08 0.04 -0.02 -0.04 4.32 4.22 1wfpA19 THR 47 HG23 0.01 0.01 -0.25 -0.04 1.22 0.95 1wfpA19 PHE 48 H 0.40 0.49 0.10 -0.55 8.34 8.78 1wfpA19 PHE 48 HA 0.06 -0.09 0.95 -0.75 4.62 4.79 1wfpA19 PHE 48 HB2 0.09 0.18 -0.12 -0.04 3.15 3.26 1wfpA19 PHE 48 HB3 0.11 -0.21 -0.05 -0.04 3.06 2.87 1wfpA19 PHE 48 HD2 -0.02 0.02 -0.12 -0.04 7.28 7.11 1wfpA19 PHE 48 HE2 -0.26 -0.04 -0.19 -0.04 7.38 6.85 1wfpA19 PHE 48 HZ -0.36 0.03 -0.11 -0.04 7.32 6.84 1wfpA19 CYS 49 H 0.30 0.00 0.09 -0.55 8.50 8.34 1wfpA19 CYS 49 HA 0.32 0.35 0.78 -0.75 4.58 5.28 1wfpA19 CYS 49 HB2 0.10 0.11 0.09 -0.04 2.97 3.22 1wfpA19 CYS 49 HB3 0.12 0.05 0.01 -0.04 2.97 3.10 1wfpA19 GLY 50 H 0.29 0.30 0.13 -0.55 8.43 8.60 1wfpA19 GLY 50 HA2 -1.37 0.12 0.27 -0.51 4.01 2.52 1wfpA19 GLY 50 HA3 -0.18 0.10 0.31 -0.51 4.01 3.74 1wfpA19 THR 51 H -0.10 -0.13 -0.87 -0.55 8.28 6.63 1wfpA19 THR 51 HA -0.05 0.19 0.62 -0.75 4.39 4.39 1wfpA19 THR 51 HB -0.45 -0.13 0.05 -0.04 4.32 3.75 1wfpA19 THR 51 HG23 -0.27 0.02 -0.04 -0.04 1.22 0.89 1wfpA19 HIS 52 H -0.08 -0.05 -0.00 -0.55 8.41 7.74 1wfpA19 HIS 52 HA 0.14 0.25 0.68 -0.75 4.63 4.95 1wfpA19 HIS 52 HB2 0.29 -0.25 0.17 -0.04 3.26 3.43 1wfpA19 HIS 52 HB3 0.31 0.07 0.12 -0.04 3.20 3.65 1wfpA19 HIS 52 HD2 0.12 -0.25 0.06 -0.04 6.97 6.86 1wfpA19 HIS 52 HE1 0.07 0.08 -0.06 -0.04 7.75 7.79 1wfpA19 ARG 53 H -0.15 0.20 -0.73 -0.55 8.46 7.23 1wfpA19 ARG 53 HA 0.00 0.02 0.32 -0.75 4.34 3.94 1wfpA19 ARG 53 HB2 -0.49 0.01 -0.14 -0.04 1.90 1.24 1wfpA19 ARG 53 HB3 -0.89 -0.01 -0.35 -0.04 1.80 0.51 1wfpA19 ARG 53 HG2 -0.93 0.17 -0.12 -0.04 1.67 0.76 1wfpA19 ARG 53 HG3 -1.72 -0.03 -0.19 -0.04 1.67 -0.31 1wfpA19 ARG 53 HD2 -1.72 -0.06 -0.06 -0.04 3.22 1.34 1wfpA19 ARG 53 HD3 -0.86 0.07 0.03 -0.04 3.22 2.42 1wfpA19 TYR 54 H -0.17 0.10 -0.17 -0.55 8.29 7.49 1wfpA19 TYR 54 HA -0.08 0.18 0.50 -0.75 4.56 4.41 1wfpA19 TYR 54 HB2 -0.10 -0.12 0.02 -0.04 3.06 2.81 1wfpA19 TYR 54 HB3 -0.10 0.02 0.10 -0.04 2.98 2.96 1wfpA19 TYR 54 HD2 -0.07 0.03 0.04 -0.04 7.15 7.11 1wfpA19 TYR 54 HE2 -0.09 0.08 0.06 -0.04 6.85 6.85 1wfpA19 PRO 55 HA -1.11 0.10 0.39 -0.51 4.44 3.31 1wfpA19 PRO 55 HB2 0.10 0.09 0.00 -0.04 2.28 2.44 1wfpA19 PRO 55 HB3 0.20 -0.02 0.13 -0.04 2.02 2.28 1wfpA19 PRO 55 HG2 -0.10 0.01 0.13 -0.04 2.03 2.03 1wfpA19 PRO 55 HG3 0.01 0.07 0.11 -0.04 2.03 2.19 1wfpA19 PRO 55 HD2 0.06 0.07 0.25 -0.04 3.68 4.02 1wfpA19 PRO 55 HD3 0.02 0.23 0.24 -0.04 3.65 4.10 1wfpA19 GLU 56 H -0.11 0.09 -0.06 -0.55 8.60 7.97 1wfpA19 GLU 56 HA -0.09 0.16 0.47 -0.75 4.29 4.06 1wfpA19 GLU 56 HB2 -0.09 0.05 0.05 -0.04 2.09 2.06 1wfpA19 GLU 56 HB3 -0.12 -0.01 0.08 -0.04 1.99 1.91 1wfpA19 GLU 56 HG2 -0.09 0.00 -0.13 -0.04 2.34 2.08 1wfpA19 GLU 56 HG3 -0.12 0.04 -0.05 -0.04 2.34 2.17 1wfpA19 SER 57 H -0.07 -0.05 -0.52 -0.55 8.46 7.27 1wfpA19 SER 57 HA 0.02 0.10 0.50 -0.75 4.49 4.36 1wfpA19 SER 57 HB2 0.17 -0.00 0.04 -0.04 3.95 4.13 1wfpA19 SER 57 HB3 0.21 0.01 0.03 -0.04 3.93 4.14 1wfpA19 HIS 58 H -0.30 0.20 -0.30 -0.55 8.41 7.47 1wfpA19 HIS 58 HA 0.01 0.16 0.84 -0.75 4.63 4.88 1wfpA19 HIS 58 HB2 0.12 -0.13 0.05 -0.04 3.26 3.26 1wfpA19 HIS 58 HB3 0.04 -0.03 -0.03 -0.04 3.20 3.14 1wfpA19 HIS 58 HD2 0.01 -0.09 -1.07 -0.04 6.97 5.78 1wfpA19 HIS 58 HE1 -0.55 0.03 -0.34 -0.04 7.75 6.85 1wfpA19 GLU 59 H 0.23 0.09 0.05 -0.55 8.60 8.42 1wfpA19 GLU 59 HA 0.13 0.19 0.61 -0.75 4.29 4.46 1wfpA19 GLU 59 HB2 0.12 -0.03 0.20 -0.04 2.09 2.34 1wfpA19 GLU 59 HB3 0.09 0.04 0.02 -0.04 1.99 2.10 1wfpA19 GLU 59 HG2 0.05 0.01 0.02 -0.04 2.34 2.38 1wfpA19 GLU 59 HG3 0.06 0.07 -0.06 -0.04 2.34 2.37 1wfpA19 CYS 60 H 0.19 0.46 0.11 -0.55 8.50 8.71 1wfpA19 CYS 60 HA 0.28 -0.06 0.44 -0.75 4.58 4.49 1wfpA19 CYS 60 HB2 0.28 0.11 0.14 -0.04 2.97 3.45 1wfpA19 CYS 60 HB3 0.03 0.07 0.16 -0.04 2.97 3.19 1wfpA19 GLN 61 H 0.11 0.22 0.29 -0.55 8.47 8.54 1wfpA19 GLN 61 HA 0.01 0.05 0.33 -0.75 4.36 3.99 1wfpA19 GLN 61 HB2 0.06 -0.06 0.17 -0.04 2.15 2.28 1wfpA19 GLN 61 HB3 0.03 -0.00 0.01 -0.04 2.02 2.01 1wfpA19 GLN 61 HG2 0.04 -0.00 0.05 -0.04 2.40 2.44 1wfpA19 GLN 61 HG3 0.07 0.12 0.14 -0.04 2.39 2.69 1wfpA19 GLN 61 HE21 0.03 0.01 0.05 -0.04 6.97 7.03 1wfpA19 GLN 61 HE22 0.02 -0.01 0.04 -0.04 7.69 7.70 1wfpA19 PHE 62 H 0.10 -0.05 -0.13 -0.55 8.34 7.71 1wfpA19 PHE 62 HA -0.10 -0.00 0.31 -0.75 4.62 4.08 1wfpA19 PHE 62 HB2 -0.08 0.03 0.03 -0.04 3.15 3.09 1wfpA19 PHE 62 HB3 -0.23 -0.13 -0.13 -0.04 3.06 2.53 1wfpA19 PHE 62 HD2 -0.21 -0.10 -0.14 -0.04 7.28 6.79 1wfpA19 PHE 62 HE2 0.02 -0.07 -0.01 -0.04 7.38 7.27 1wfpA19 PHE 62 HZ 0.01 -0.06 0.03 -0.04 7.32 7.26 1wfpA19 ASP 63 H -0.63 0.05 0.15 -0.55 8.40 7.42 1wfpA19 ASP 63 HA -0.39 0.19 0.57 -0.75 4.63 4.25 1wfpA19 ASP 63 HB2 -0.24 -0.10 0.06 -0.04 2.71 2.39 1wfpA19 ASP 63 HB3 -0.28 0.03 0.14 -0.04 2.70 2.54 1wfpA19 PHE 64 H -0.21 0.20 0.20 -0.55 8.34 7.98 1wfpA19 PHE 64 HA -0.12 0.12 0.56 -0.75 4.62 4.43 1wfpA19 PHE 64 HB2 -0.06 -0.03 0.17 -0.04 3.15 3.19 1wfpA19 PHE 64 HB3 -0.02 -0.00 -0.01 -0.04 3.06 2.98 1wfpA19 PHE 64 HD2 0.06 0.00 0.02 -0.04 7.28 7.33 1wfpA19 PHE 64 HE2 0.08 -0.02 0.00 -0.04 7.38 7.40 1wfpA19 PHE 64 HZ 0.04 -0.11 0.01 -0.04 7.32 7.22 1wfpA19 LYS 65 H 0.06 0.11 -0.03 -0.55 8.42 8.00 1wfpA19 LYS 65 HA 0.02 0.22 0.85 -0.75 4.32 4.65 1wfpA19 LYS 65 HB2 0.04 -0.03 0.07 -0.04 1.87 1.91 1wfpA19 LYS 65 HB3 0.01 0.04 0.08 -0.04 1.79 1.88 1wfpA19 LYS 65 HG2 0.05 0.09 -0.27 -0.04 1.46 1.29 1wfpA19 LYS 65 HG3 0.02 -0.02 -0.05 -0.04 1.46 1.36 1wfpA19 LYS 65 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1wfpA19 LYS 65 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 1wfpA19 LYS 65 HE2 0.04 0.05 0.03 -0.04 2.99 3.07 1wfpA19 LYS 65 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1wfpA19 GLY 66 H -0.05 0.23 -0.16 -0.55 8.43 7.90 1wfpA19 GLY 66 HA2 -0.05 0.02 0.27 -0.51 4.01 3.73 1wfpA19 GLY 66 HA3 -0.02 0.04 0.33 -0.51 4.01 3.85 1wfpA19 VAL 67 H -0.08 0.07 -0.22 -0.55 8.24 7.45 1wfpA19 VAL 67 HA -0.03 0.12 0.66 -0.75 4.13 4.13 1wfpA19 VAL 67 HB -0.01 0.24 -0.13 -0.04 2.12 2.18 1wfpA19 VAL 67 HG13 0.00 -0.07 -0.12 -0.04 0.97 0.74 1wfpA19 VAL 67 HG23 -0.01 -0.03 -0.03 -0.04 0.95 0.84 1wfpA19 ALA 68 H -0.02 0.25 0.13 -0.55 8.40 8.21 1wfpA19 ALA 68 HA -0.05 0.20 0.82 -0.75 4.34 4.56 1wfpA19 ALA 68 HB3 -0.03 0.01 -0.08 -0.04 1.41 1.27 1wfpA19 SER 69 H -0.02 0.23 0.03 -0.55 8.46 8.16 1wfpA19 SER 69 HA -0.00 0.08 0.64 -0.75 4.49 4.45 1wfpA19 SER 69 HB2 0.00 0.02 0.14 -0.04 3.95 4.08 1wfpA19 SER 69 HB3 0.01 0.04 0.04 -0.04 3.93 3.97 1wfpA19 GLY 70 H -0.00 0.23 0.16 -0.55 8.43 8.27 1wfpA19 GLY 70 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 1wfpA19 GLY 70 HA3 -0.00 -0.03 0.34 -0.51 4.01 3.81 1wfpA19 PRO 71 HA -0.00 0.09 0.36 -0.51 4.44 4.38 1wfpA19 PRO 71 HB2 -0.01 0.15 -0.05 -0.04 2.28 2.33 1wfpA19 PRO 71 HB3 -0.01 -0.01 -0.01 -0.04 2.02 1.95 1wfpA19 PRO 71 HG2 -0.01 0.05 -0.10 -0.04 2.03 1.93 1wfpA19 PRO 71 HG3 -0.01 -0.01 -0.08 -0.04 2.03 1.89 1wfpA19 PRO 71 HD2 -0.01 0.06 0.03 -0.04 3.68 3.72 1wfpA19 PRO 71 HD3 -0.01 -0.00 -0.49 -0.04 3.65 3.11 1wfpA19 SER 72 H -0.00 0.09 0.12 -0.55 8.46 8.12 1wfpA19 SER 72 HA 0.00 0.12 0.63 -0.75 4.49 4.48 1wfpA19 SER 72 HB2 0.00 0.03 0.09 -0.04 3.95 4.03 1wfpA19 SER 72 HB3 0.00 0.08 -0.08 -0.04 3.93 3.89 1wfpA19 SER 73 H 0.00 0.10 0.12 -0.55 8.46 8.14 1wfpA19 SER 73 HA -0.00 0.12 0.39 -0.75 4.49 4.24 1wfpA19 SER 73 HB2 -0.00 0.02 0.14 -0.04 3.95 4.07 1wfpA19 SER 73 HB3 0.00 -0.07 0.11 -0.04 3.93 3.93 1wfpA19 GLY 74 H 0.00 0.05 -0.06 -0.55 8.43 7.87 1wfpA19 GLY 74 HA2 0.00 0.15 0.27 -0.51 4.01 3.92 1wfpA19 GLY 74 HA3 0.00 0.02 0.15 -0.51 4.01 3.67