============================================================================= 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. TYR 7 0.840 66.904 49.149 34.601 -99.200 -91.000 PHE 8 1.000 58.343 53.517 29.732 -99.200 -91.000 TRP 20 1.040 54.489 46.481 43.237 -99.200 -91.000 TRP6 20 1.020 56.517 45.644 44.079 -99.200 -91.000 TYR 21 0.840 56.482 40.841 37.464 -99.200 -91.000 PHE 34 1.000 55.985 50.383 37.990 -99.200 -91.000 TYR 57 0.840 48.486 54.593 42.674 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nr4H1 ARG 8 HA 0.01 -0.08 0.19 -0.75 4.34 3.71 1nr4H1 ARG 8 HB2 0.01 -0.04 0.03 -0.04 1.90 1.86 1nr4H1 ARG 8 HB3 0.01 -0.03 0.02 -0.04 1.80 1.75 1nr4H1 ARG 8 HG2 0.01 0.05 -0.29 -0.04 1.67 1.40 1nr4H1 ARG 8 HG3 0.01 0.00 -0.02 -0.04 1.67 1.62 1nr4H1 ARG 8 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 1nr4H1 ARG 8 HD3 0.01 -0.02 -0.10 -0.04 3.22 3.07 1nr4H1 GLU 9 H 0.03 0.14 0.09 -0.55 8.60 8.31 1nr4H1 GLU 9 HA 0.03 0.16 0.72 -0.75 4.29 4.44 1nr4H1 GLU 9 HB2 0.06 0.00 0.02 -0.04 2.09 2.13 1nr4H1 GLU 9 HB3 0.05 0.03 -0.03 -0.04 1.99 2.00 1nr4H1 GLU 9 HG2 0.07 -0.02 -0.01 -0.04 2.34 2.34 1nr4H1 GLU 9 HG3 0.07 -0.01 -0.33 -0.04 2.34 2.03 1nr4H1 CYS 10 H 0.03 0.20 0.08 -0.55 8.50 8.26 1nr4H1 CYS 10 HA 0.02 0.19 0.60 -0.75 4.58 4.63 1nr4H1 CYS 10 HB2 0.01 -0.06 -0.04 -0.04 2.97 2.84 1nr4H1 CYS 10 HB3 0.00 0.11 -0.10 -0.04 2.97 2.94 1nr4H1 CYS 11 H 0.01 0.38 0.16 -0.55 8.50 8.50 1nr4H1 CYS 11 HA 0.02 0.07 0.85 -0.75 4.58 4.77 1nr4H1 CYS 11 HB2 0.04 -0.00 0.03 -0.04 2.97 3.00 1nr4H1 CYS 11 HB3 0.01 0.11 -0.00 -0.04 2.97 3.04 1nr4H1 LEU 12 H 0.02 0.17 0.03 -0.55 8.37 8.04 1nr4H1 LEU 12 HA -0.01 0.06 0.41 -0.75 4.35 4.06 1nr4H1 LEU 12 HB2 0.02 -0.03 0.12 -0.04 1.64 1.72 1nr4H1 LEU 12 HB3 0.01 0.01 -0.06 -0.04 1.64 1.56 1nr4H1 LEU 12 HG 0.02 0.00 0.03 -0.04 1.64 1.65 1nr4H1 LEU 12 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 1nr4H1 LEU 12 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 1nr4H1 GLU 13 H 0.01 0.21 -0.08 -0.55 8.60 8.20 1nr4H1 GLU 13 HA -0.17 0.07 0.12 -0.75 4.29 3.55 1nr4H1 GLU 13 HB2 -0.05 -0.05 0.09 -0.04 2.09 2.04 1nr4H1 GLU 13 HB3 -0.04 0.21 0.08 -0.04 1.99 2.20 1nr4H1 GLU 13 HG2 0.03 -0.11 -0.20 -0.04 2.34 2.02 1nr4H1 GLU 13 HG3 0.04 0.17 -0.36 -0.04 2.34 2.16 1nr4H1 TYR 14 H -0.18 0.09 0.04 -0.55 8.29 7.70 1nr4H1 TYR 14 HA 0.08 0.12 0.24 -0.75 4.56 4.24 1nr4H1 TYR 14 HB2 0.03 0.00 0.10 -0.04 3.06 3.15 1nr4H1 TYR 14 HB3 0.07 -0.04 0.14 -0.04 2.98 3.10 1nr4H1 TYR 14 HD2 0.02 0.01 -0.15 -0.04 7.15 6.98 1nr4H1 TYR 14 HE2 0.00 0.05 -0.03 -0.04 6.85 6.84 1nr4H1 PHE 15 H 0.36 0.48 0.43 -0.55 8.34 9.05 1nr4H1 PHE 15 HA 0.07 0.05 0.52 -0.75 4.62 4.51 1nr4H1 PHE 15 HB2 0.09 0.12 0.13 -0.04 3.15 3.44 1nr4H1 PHE 15 HB3 0.09 -0.10 0.02 -0.04 3.06 3.03 1nr4H1 PHE 15 HD2 0.05 -0.00 -0.12 -0.04 7.28 7.17 1nr4H1 PHE 15 HE2 0.02 -0.00 -0.30 -0.04 7.38 7.05 1nr4H1 PHE 15 HZ 0.01 -0.01 -0.08 -0.04 7.32 7.20 1nr4H1 LYS 16 H -0.78 0.25 0.18 -0.55 8.42 7.51 1nr4H1 LYS 16 HA -0.14 0.06 0.66 -0.75 4.32 4.15 1nr4H1 LYS 16 HB2 -0.13 0.08 0.02 -0.04 1.87 1.80 1nr4H1 LYS 16 HB3 -0.22 -0.01 0.09 -0.04 1.79 1.61 1nr4H1 LYS 16 HG2 -0.05 0.02 0.04 -0.04 1.46 1.44 1nr4H1 LYS 16 HG3 -0.08 -0.01 0.00 -0.04 1.46 1.34 1nr4H1 LYS 16 HD2 -0.05 -0.00 0.01 -0.04 1.69 1.61 1nr4H1 LYS 16 HD3 -0.10 -0.01 0.01 -0.04 1.68 1.54 1nr4H1 LYS 16 HE2 -0.02 0.09 0.12 -0.04 2.99 3.14 1nr4H1 LYS 16 HE3 -0.02 -0.02 0.05 -0.04 2.99 2.95 1nr4H1 GLY 17 H -0.12 0.11 0.07 -0.55 8.43 7.95 1nr4H1 GLY 17 HA2 -0.08 -0.00 0.31 -0.51 4.01 3.72 1nr4H1 GLY 17 HA3 -0.21 0.27 0.92 -0.51 4.01 4.47 1nr4H1 ALA 18 H 0.04 0.17 0.15 -0.55 8.40 8.21 1nr4H1 ALA 18 HA 0.05 0.07 0.45 -0.75 4.34 4.16 1nr4H1 ALA 18 HB3 0.00 0.01 0.00 -0.04 1.41 1.38 1nr4H1 ILE 19 H -0.01 0.18 0.10 -0.55 8.25 7.97 1nr4H1 ILE 19 HA 0.01 0.22 0.76 -0.75 4.18 4.42 1nr4H1 ILE 19 HB -0.09 0.00 -0.10 -0.04 1.89 1.67 1nr4H1 ILE 19 HG12 -0.11 0.03 0.02 -0.04 1.49 1.39 1nr4H1 ILE 19 HG13 -0.19 -0.02 -0.10 -0.04 1.21 0.85 1nr4H1 ILE 19 HG23 -0.32 0.00 -0.12 -0.04 0.93 0.45 1nr4H1 ILE 19 HD13 -0.10 0.01 -0.12 -0.04 0.88 0.63 1nr4H1 PRO 20 HA -0.09 0.03 0.53 -0.51 4.44 4.41 1nr4H1 PRO 20 HB2 -0.05 -0.07 0.01 -0.04 2.28 2.13 1nr4H1 PRO 20 HB3 -0.05 0.05 0.08 -0.04 2.02 2.06 1nr4H1 PRO 20 HG2 -0.02 0.07 0.05 -0.04 2.03 2.09 1nr4H1 PRO 20 HG3 -0.02 0.07 0.04 -0.04 2.03 2.07 1nr4H1 PRO 20 HD2 -0.02 0.11 0.16 -0.04 3.68 3.89 1nr4H1 PRO 20 HD3 0.00 0.22 -0.01 -0.04 3.65 3.82 1nr4H1 LEU 21 H -0.17 0.15 0.20 -0.55 8.37 8.00 1nr4H1 LEU 21 HA -0.23 0.12 0.45 -0.75 4.35 3.93 1nr4H1 LEU 21 HB2 -0.37 -0.04 0.11 -0.04 1.64 1.31 1nr4H1 LEU 21 HB3 -0.94 0.09 0.04 -0.04 1.64 0.79 1nr4H1 LEU 21 HG -0.26 -0.05 0.14 -0.04 1.64 1.42 1nr4H1 LEU 21 HD13 -0.52 0.01 0.02 -0.04 0.93 0.40 1nr4H1 LEU 21 HD23 -0.32 0.02 0.03 -0.04 0.89 0.58 1nr4H1 ARG 22 H -0.10 0.02 -0.21 -0.55 8.46 7.62 1nr4H1 ARG 22 HA 0.01 0.15 0.35 -0.75 4.34 4.10 1nr4H1 ARG 22 HB2 -0.00 0.06 0.08 -0.04 1.90 1.99 1nr4H1 ARG 22 HB3 -0.03 -0.02 0.07 -0.04 1.80 1.78 1nr4H1 ARG 22 HG2 -0.04 -0.14 -0.07 -0.04 1.67 1.38 1nr4H1 ARG 22 HG3 -0.02 0.05 -0.24 -0.04 1.67 1.42 1nr4H1 ARG 22 HD2 -0.01 0.03 -0.04 -0.04 3.22 3.16 1nr4H1 ARG 22 HD3 -0.02 0.02 -0.00 -0.04 3.22 3.17 1nr4H1 LYS 23 H -0.05 0.32 -0.59 -0.55 8.42 7.54 1nr4H1 LYS 23 HA 0.00 0.10 0.70 -0.75 4.32 4.37 1nr4H1 LYS 23 HB2 -0.05 0.19 0.04 -0.04 1.87 2.01 1nr4H1 LYS 23 HB3 -0.02 -0.12 0.11 -0.04 1.79 1.72 1nr4H1 LYS 23 HG2 -0.01 0.03 -0.07 -0.04 1.46 1.38 1nr4H1 LYS 23 HG3 -0.02 -0.07 -0.08 -0.04 1.46 1.25 1nr4H1 LYS 23 HD2 -0.02 0.02 0.02 -0.04 1.69 1.66 1nr4H1 LYS 23 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 1nr4H1 LYS 23 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1nr4H1 LYS 23 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1nr4H1 LEU 24 H 0.01 0.54 -0.13 -0.55 8.37 8.23 1nr4H1 LEU 24 HA 0.04 -0.01 0.46 -0.75 4.35 4.08 1nr4H1 LEU 24 HB2 0.12 0.13 0.15 -0.04 1.64 2.00 1nr4H1 LEU 24 HB3 0.10 0.01 -0.06 -0.04 1.64 1.65 1nr4H1 LEU 24 HG -0.16 0.04 -0.04 -0.04 1.64 1.44 1nr4H1 LEU 24 HD13 -0.30 -0.01 -0.04 -0.04 0.93 0.54 1nr4H1 LEU 24 HD23 -0.30 -0.02 -0.14 -0.04 0.89 0.39 1nr4H1 LYS 25 H 0.11 0.52 0.45 -0.55 8.42 8.93 1nr4H1 LYS 25 HA 0.08 0.19 0.97 -0.75 4.32 4.81 1nr4H1 LYS 25 HB2 0.06 -0.09 -0.24 -0.04 1.87 1.56 1nr4H1 LYS 25 HB3 0.08 0.09 -0.04 -0.04 1.79 1.88 1nr4H1 LYS 25 HG2 0.05 -0.03 -0.23 -0.04 1.46 1.21 1nr4H1 LYS 25 HG3 0.04 -0.01 -0.01 -0.04 1.46 1.45 1nr4H1 LYS 25 HD2 0.04 -0.01 -0.06 -0.04 1.69 1.62 1nr4H1 LYS 25 HD3 0.04 0.01 -0.12 -0.04 1.68 1.57 1nr4H1 LYS 25 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.89 1nr4H1 LYS 25 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 1nr4H1 THR 26 H 0.17 0.40 0.36 -0.55 8.28 8.66 1nr4H1 THR 26 HA 0.24 0.13 0.35 -0.75 4.39 4.36 1nr4H1 THR 26 HB 0.07 0.13 -0.16 -0.04 4.32 4.32 1nr4H1 THR 26 HG23 0.07 -0.01 -0.09 -0.04 1.22 1.15 1nr4H1 TRP 27 H 0.04 0.33 0.24 -0.55 7.97 8.03 1nr4H1 TRP 27 HA 0.02 0.31 0.76 -0.75 4.62 4.96 1nr4H1 TRP 27 HB2 -0.23 0.01 0.03 -0.04 3.23 3.00 1nr4H1 TRP 27 HB3 0.22 -0.01 -0.13 -0.04 3.23 3.26 1nr4H1 TRP 27 HD1 0.10 -0.01 -0.07 -0.04 7.22 7.19 1nr4H1 TRP 27 HE1 0.03 0.04 -0.06 -0.04 10.20 10.17 1nr4H1 TRP 27 HE3 -0.15 0.08 -0.23 -0.04 7.59 7.25 1nr4H1 TRP 27 HZ2 0.02 0.02 -0.04 -0.04 7.44 7.39 1nr4H1 TRP 27 HZ3 -0.04 0.01 -0.17 -0.04 7.13 6.88 1nr4H1 TRP 27 HH2 0.00 0.00 -0.06 -0.04 7.19 7.09 1nr4H1 TYR 28 H -0.07 0.58 0.34 -0.55 8.29 8.59 1nr4H1 TYR 28 HA -0.78 0.09 0.33 -0.75 4.56 3.45 1nr4H1 TYR 28 HB2 -0.23 -0.01 0.13 -0.04 3.06 2.91 1nr4H1 TYR 28 HB3 -0.30 0.13 0.01 -0.04 2.98 2.78 1nr4H1 TYR 28 HD2 -0.06 -0.01 -0.31 -0.04 7.15 6.73 1nr4H1 TYR 28 HE2 -0.01 -0.01 -0.18 -0.04 6.85 6.61 1nr4H1 GLN 29 H 0.06 0.26 0.16 -0.55 8.47 8.41 1nr4H1 GLN 29 HA -0.03 0.27 0.88 -0.75 4.36 4.73 1nr4H1 GLN 29 HB2 0.28 -0.04 -0.10 -0.04 2.15 2.25 1nr4H1 GLN 29 HB3 0.18 -0.07 0.06 -0.04 2.02 2.15 1nr4H1 GLN 29 HG2 0.08 -0.09 -0.40 -0.04 2.40 1.94 1nr4H1 GLN 29 HG3 0.05 0.38 -0.20 -0.04 2.39 2.57 1nr4H1 GLN 29 HE21 0.02 -0.13 -0.01 -0.04 6.97 6.81 1nr4H1 GLN 29 HE22 0.03 0.61 -0.01 -0.04 7.69 8.28 1nr4H1 THR 30 H 0.05 0.23 0.12 -0.55 8.28 8.14 1nr4H1 THR 30 HA 0.07 0.13 0.77 -0.75 4.39 4.61 1nr4H1 THR 30 HB 0.10 -0.02 0.05 -0.04 4.32 4.40 1nr4H1 THR 30 HG23 0.05 0.09 0.10 -0.04 1.22 1.42 1nr4H1 SER 31 H 0.04 0.16 0.12 -0.55 8.46 8.24 1nr4H1 SER 31 HA 0.04 0.06 0.75 -0.75 4.49 4.59 1nr4H1 SER 31 HB2 0.03 -0.10 0.17 -0.04 3.95 4.01 1nr4H1 SER 31 HB3 0.04 0.09 -0.04 -0.04 3.93 3.97 1nr4H1 GLU 32 H 0.02 0.07 0.11 -0.55 8.60 8.25 1nr4H1 GLU 32 HA 0.02 0.01 0.43 -0.75 4.29 4.00 1nr4H1 GLU 32 HB2 0.02 0.62 0.45 -0.04 2.09 3.14 1nr4H1 GLU 32 HB3 0.02 0.02 0.11 -0.04 1.99 2.10 1nr4H1 GLU 32 HG2 0.01 -0.04 0.11 -0.04 2.34 2.38 1nr4H1 GLU 32 HG3 0.01 -0.06 -0.00 -0.04 2.34 2.25 1nr4H1 ASP 33 H 0.01 0.17 0.16 -0.55 8.40 8.19 1nr4H1 ASP 33 HA 0.01 -0.06 0.03 -0.75 4.63 3.85 1nr4H1 ASP 33 HB2 0.01 0.07 0.15 -0.04 2.71 2.89 1nr4H1 ASP 33 HB3 0.00 0.05 0.04 -0.04 2.70 2.75 1nr4H1 CYS 34 H 0.00 0.06 0.13 -0.55 8.50 8.14 1nr4H1 CYS 34 HA -0.01 0.02 0.34 -0.75 4.58 4.18 1nr4H1 CYS 34 HB2 -0.00 -0.01 0.10 -0.04 2.97 3.02 1nr4H1 CYS 34 HB3 0.00 -0.05 -0.27 -0.04 2.97 2.61 1nr4H1 SER 35 H 0.02 0.52 -0.20 -0.55 8.46 8.25 1nr4H1 SER 35 HA 0.03 0.06 0.50 -0.75 4.49 4.32 1nr4H1 SER 35 HB2 0.04 0.01 -0.08 -0.04 3.95 3.88 1nr4H1 SER 35 HB3 0.04 0.21 -0.15 -0.04 3.93 3.98 1nr4H1 ARG 36 H 0.01 0.02 -0.21 -0.55 8.46 7.74 1nr4H1 ARG 36 HA 0.01 0.00 0.24 -0.75 4.34 3.84 1nr4H1 ARG 36 HB2 -0.00 0.15 0.13 -0.04 1.90 2.14 1nr4H1 ARG 36 HB3 -0.18 -0.04 0.16 -0.04 1.80 1.70 1nr4H1 ARG 36 HG2 -0.16 -0.05 -0.04 -0.04 1.67 1.38 1nr4H1 ARG 36 HG3 -0.10 0.12 -0.29 -0.04 1.67 1.36 1nr4H1 ARG 36 HD2 -0.28 -0.02 -0.23 -0.04 3.22 2.64 1nr4H1 ARG 36 HD3 -0.84 -0.12 -0.07 -0.04 3.22 2.15 1nr4H1 ASP 37 H 0.06 -0.02 -0.28 -0.55 8.40 7.61 1nr4H1 ASP 37 HA 0.05 0.20 0.35 -0.75 4.63 4.48 1nr4H1 ASP 37 HB2 0.08 0.11 0.09 -0.04 2.71 2.95 1nr4H1 ASP 37 HB3 0.05 0.02 0.16 -0.04 2.70 2.88 1nr4H1 ALA 38 H 0.08 0.26 -0.32 -0.55 8.40 7.88 1nr4H1 ALA 38 HA 0.10 0.12 0.15 -0.75 4.34 3.95 1nr4H1 ALA 38 HB3 0.12 -0.07 0.00 -0.04 1.41 1.42 1nr4H1 ILE 39 H -0.12 0.35 0.28 -0.55 8.25 8.21 1nr4H1 ILE 39 HA -0.10 0.20 0.92 -0.75 4.18 4.44 1nr4H1 ILE 39 HB -0.30 -0.08 0.06 -0.04 1.89 1.52 1nr4H1 ILE 39 HG12 -0.12 0.02 0.05 -0.04 1.49 1.39 1nr4H1 ILE 39 HG13 -0.21 -0.02 -0.04 -0.04 1.21 0.89 1nr4H1 ILE 39 HG23 -0.74 -0.01 -0.21 -0.04 0.93 -0.08 1nr4H1 ILE 39 HD13 -0.12 0.01 -0.04 -0.04 0.88 0.69 1nr4H1 VAL 40 H -0.36 0.83 0.29 -0.55 8.24 8.45 1nr4H1 VAL 40 HA -0.26 0.16 0.85 -0.75 4.13 4.13 1nr4H1 VAL 40 HB -1.57 -0.03 0.06 -0.04 2.12 0.54 1nr4H1 VAL 40 HG13 -0.13 -0.01 -0.28 -0.04 0.97 0.51 1nr4H1 VAL 40 HG23 -0.33 0.02 -0.16 -0.04 0.95 0.44 1nr4H1 PHE 41 H -0.12 0.56 0.22 -0.55 8.34 8.44 1nr4H1 PHE 41 HA 0.12 0.25 0.99 -0.75 4.62 5.22 1nr4H1 PHE 41 HB2 -0.05 -0.03 0.16 -0.04 3.15 3.19 1nr4H1 PHE 41 HB3 0.02 0.02 -0.01 -0.04 3.06 3.06 1nr4H1 PHE 41 HD2 0.05 0.11 -0.01 -0.04 7.28 7.38 1nr4H1 PHE 41 HE2 -0.06 -0.04 -0.13 -0.04 7.38 7.11 1nr4H1 PHE 41 HZ -0.10 0.11 0.03 -0.04 7.32 7.32 1nr4H1 VAL 42 H 0.25 0.64 0.22 -0.55 8.24 8.80 1nr4H1 VAL 42 HA 0.11 0.30 0.99 -0.75 4.13 4.78 1nr4H1 VAL 42 HB 0.13 -0.11 0.10 -0.04 2.12 2.20 1nr4H1 VAL 42 HG13 0.07 0.06 -0.12 -0.04 0.97 0.94 1nr4H1 VAL 42 HG23 0.22 0.01 -0.22 -0.04 0.95 0.91 1nr4H1 THR 43 H 0.06 0.59 0.23 -0.55 8.28 8.61 1nr4H1 THR 43 HA 0.05 0.22 0.83 -0.75 4.39 4.73 1nr4H1 THR 43 HB 0.00 0.07 0.23 -0.04 4.32 4.58 1nr4H1 THR 43 HG23 -0.02 0.05 -0.12 -0.04 1.22 1.09 1nr4H1 VAL 44 H 0.02 0.58 0.27 -0.55 8.24 8.56 1nr4H1 VAL 44 HA 0.03 0.11 0.39 -0.75 4.13 3.90 1nr4H1 VAL 44 HB 0.02 -0.06 0.15 -0.04 2.12 2.19 1nr4H1 VAL 44 HG13 0.02 -0.00 -0.03 -0.04 0.97 0.91 1nr4H1 VAL 44 HG23 0.04 0.05 -0.17 -0.04 0.95 0.82 1nr4H1 GLN 45 H 0.02 0.02 -0.15 -0.55 8.47 7.81 1nr4H1 GLN 45 HA 0.01 0.17 0.39 -0.75 4.36 4.17 1nr4H1 GLN 45 HB2 0.01 -0.04 -0.04 -0.04 2.15 2.04 1nr4H1 GLN 45 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1nr4H1 GLN 45 HG2 0.01 0.03 0.01 -0.04 2.40 2.40 1nr4H1 GLN 45 HG3 0.01 0.03 -0.02 -0.04 2.39 2.36 1nr4H1 GLN 45 HE21 0.00 0.07 0.17 -0.04 6.97 7.17 1nr4H1 GLN 45 HE22 0.01 -0.09 0.16 -0.04 7.69 7.73 1nr4H1 GLY 46 H 0.03 0.30 -0.61 -0.55 8.43 7.60 1nr4H1 GLY 46 HA2 0.03 0.09 0.20 -0.51 4.01 3.82 1nr4H1 GLY 46 HA3 0.02 0.10 0.38 -0.51 4.01 4.00 1nr4H1 ARG 47 H 0.02 -0.06 -0.05 -0.55 8.46 7.82 1nr4H1 ARG 47 HA 0.02 0.21 0.85 -0.75 4.34 4.68 1nr4H1 ARG 47 HB2 -0.00 -0.09 -0.03 -0.04 1.90 1.74 1nr4H1 ARG 47 HB3 0.01 0.09 0.04 -0.04 1.80 1.89 1nr4H1 ARG 47 HG2 0.02 0.11 -0.12 -0.04 1.67 1.63 1nr4H1 ARG 47 HG3 0.01 -0.05 -0.27 -0.04 1.67 1.33 1nr4H1 ARG 47 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.11 1nr4H1 ARG 47 HD3 0.02 0.02 -0.02 -0.04 3.22 3.19 1nr4H1 ALA 48 H 0.03 0.19 0.18 -0.55 8.40 8.25 1nr4H1 ALA 48 HA 0.06 0.40 1.11 -0.75 4.34 5.16 1nr4H1 ALA 48 HB3 0.07 -0.01 0.00 -0.04 1.41 1.43 1nr4H1 ILE 49 H 0.04 0.76 0.23 -0.55 8.25 8.73 1nr4H1 ILE 49 HA -0.06 0.17 0.97 -0.75 4.18 4.50 1nr4H1 ILE 49 HB -0.05 -0.04 0.11 -0.04 1.89 1.88 1nr4H1 ILE 49 HG12 -0.27 0.07 -0.11 -0.04 1.49 1.14 1nr4H1 ILE 49 HG13 -0.11 -0.07 -0.56 -0.04 1.21 0.43 1nr4H1 ILE 49 HG23 -0.65 0.00 -0.11 -0.04 0.93 0.13 1nr4H1 ILE 49 HD13 -0.39 -0.01 -0.11 -0.04 0.88 0.33 1nr4H1 CYS 50 H 0.04 0.16 0.09 -0.55 8.50 8.25 1nr4H1 CYS 50 HA -0.04 0.24 0.79 -0.75 4.58 4.82 1nr4H1 CYS 50 HB2 0.05 0.04 -0.01 -0.04 2.97 3.01 1nr4H1 CYS 50 HB3 0.01 0.01 0.00 -0.04 2.97 2.95 1nr4H1 SER 51 H 0.00 0.38 0.27 -0.55 8.46 8.58 1nr4H1 SER 51 HA 0.13 -0.01 0.89 -0.75 4.49 4.75 1nr4H1 SER 51 HB2 -0.11 0.12 0.08 -0.04 3.95 4.00 1nr4H1 SER 51 HB3 0.11 -0.07 -0.01 -0.04 3.93 3.93 1nr4H1 ASP 52 H -0.24 0.16 0.20 -0.55 8.40 7.98 1nr4H1 ASP 52 HA -1.46 0.19 0.57 -0.75 4.63 3.17 1nr4H1 ASP 52 HB2 -0.58 0.09 0.20 -0.04 2.71 2.37 1nr4H1 ASP 52 HB3 -0.24 -0.06 0.26 -0.04 2.70 2.62 1nr4H1 PRO 53 HA -0.13 0.08 0.43 -0.51 4.44 4.30 1nr4H1 PRO 53 HB2 -0.05 -0.00 0.00 -0.04 2.28 2.19 1nr4H1 PRO 53 HB3 -0.06 0.14 0.15 -0.04 2.02 2.21 1nr4H1 PRO 53 HG2 -0.04 -0.06 0.09 -0.04 2.03 1.97 1nr4H1 PRO 53 HG3 -0.00 0.30 0.09 -0.04 2.03 2.38 1nr4H1 PRO 53 HD2 -0.43 0.01 0.28 -0.04 3.68 3.50 1nr4H1 PRO 53 HD3 -0.25 0.28 0.32 -0.04 3.65 3.96 1nr4H1 ASN 54 H -0.14 0.05 -0.26 -0.55 8.53 7.64 1nr4H1 ASN 54 HA -0.05 0.21 0.71 -0.75 4.76 4.88 1nr4H1 ASN 54 HB2 -0.05 -0.03 0.02 -0.04 2.88 2.78 1nr4H1 ASN 54 HB3 -0.03 0.01 0.09 -0.04 2.79 2.82 1nr4H1 ASN 54 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 1nr4H1 ASN 54 HD22 -0.00 -0.02 0.00 -0.04 7.74 7.68 1nr4H1 ASN 55 H -0.10 0.31 -0.25 -0.55 8.53 7.95 1nr4H1 ASN 55 HA -0.04 0.10 0.53 -0.75 4.76 4.60 1nr4H1 ASN 55 HB2 -0.06 0.03 0.12 -0.04 2.88 2.92 1nr4H1 ASN 55 HB3 -0.05 0.14 0.16 -0.04 2.79 3.00 1nr4H1 ASN 55 HD21 -0.01 0.01 0.05 -0.04 7.03 7.04 1nr4H1 ASN 55 HD22 -0.02 0.08 0.07 -0.04 7.74 7.83 1nr4H1 LYS 56 H -0.02 0.16 0.19 -0.55 8.42 8.19 1nr4H1 LYS 56 HA -0.03 0.15 0.27 -0.75 4.32 3.96 1nr4H1 LYS 56 HB2 -0.02 -0.04 0.19 -0.04 1.87 1.97 1nr4H1 LYS 56 HB3 -0.02 0.04 0.04 -0.04 1.79 1.81 1nr4H1 LYS 56 HG2 -0.02 0.06 0.02 -0.04 1.46 1.48 1nr4H1 LYS 56 HG3 -0.02 0.03 0.09 -0.04 1.46 1.51 1nr4H1 LYS 56 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.64 1nr4H1 LYS 56 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 1nr4H1 LYS 56 HE2 -0.01 0.03 0.01 -0.04 2.99 2.97 1nr4H1 LYS 56 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.97 1nr4H1 ARG 57 H -0.01 0.09 -0.03 -0.55 8.46 7.95 1nr4H1 ARG 57 HA -0.02 0.09 0.40 -0.75 4.34 4.05 1nr4H1 ARG 57 HB2 -0.02 0.03 0.08 -0.04 1.90 1.95 1nr4H1 ARG 57 HB3 -0.00 -0.03 0.08 -0.04 1.80 1.80 1nr4H1 ARG 57 HG2 0.00 0.03 -0.05 -0.04 1.67 1.61 1nr4H1 ARG 57 HG3 -0.02 0.04 -0.22 -0.04 1.67 1.42 1nr4H1 ARG 57 HD2 -0.04 -0.00 0.03 -0.04 3.22 3.17 1nr4H1 ARG 57 HD3 -0.03 0.00 -0.01 -0.04 3.22 3.15 1nr4H1 VAL 58 H 0.01 0.06 -0.31 -0.55 8.24 7.45 1nr4H1 VAL 58 HA 0.18 0.04 0.44 -0.75 4.13 4.04 1nr4H1 VAL 58 HB -0.01 0.18 0.11 -0.04 2.12 2.35 1nr4H1 VAL 58 HG13 -0.00 0.02 -0.23 -0.04 0.97 0.71 1nr4H1 VAL 58 HG23 0.10 -0.04 0.02 -0.04 0.95 0.99 1nr4H1 LYS 59 H -0.03 0.54 -0.13 -0.55 8.42 8.24 1nr4H1 LYS 59 HA -0.11 0.03 0.36 -0.75 4.32 3.85 1nr4H1 LYS 59 HB2 -0.05 0.04 0.08 -0.04 1.87 1.91 1nr4H1 LYS 59 HB3 -0.07 -0.05 -0.00 -0.04 1.79 1.63 1nr4H1 LYS 59 HG2 -0.08 -0.02 0.03 -0.04 1.46 1.33 1nr4H1 LYS 59 HG3 -0.08 0.05 -0.03 -0.04 1.46 1.36 1nr4H1 LYS 59 HD2 -0.05 0.00 -0.45 -0.04 1.69 1.16 1nr4H1 LYS 59 HD3 -0.04 -0.08 -0.10 -0.04 1.68 1.42 1nr4H1 LYS 59 HE2 -0.04 -0.05 -0.01 -0.04 2.99 2.85 1nr4H1 LYS 59 HE3 -0.05 0.11 0.07 -0.04 2.99 3.08 1nr4H1 ASN 60 H -0.03 0.67 -0.08 -0.55 8.53 8.55 1nr4H1 ASN 60 HA -0.02 0.03 0.54 -0.75 4.76 4.55 1nr4H1 ASN 60 HB2 -0.03 0.04 0.15 -0.04 2.88 2.99 1nr4H1 ASN 60 HB3 -0.03 -0.04 0.06 -0.04 2.79 2.74 1nr4H1 ASN 60 HD21 -0.02 -0.03 -0.05 -0.04 7.03 6.90 1nr4H1 ASN 60 HD22 -0.03 -0.04 -0.05 -0.04 7.74 7.58 1nr4H1 ALA 61 H -0.01 0.48 -0.23 -0.55 8.40 8.08 1nr4H1 ALA 61 HA -0.02 0.00 0.42 -0.75 4.34 3.99 1nr4H1 ALA 61 HB3 -0.22 0.02 0.10 -0.04 1.41 1.27 1nr4H1 VAL 62 H 0.00 0.54 -0.04 -0.55 8.24 8.19 1nr4H1 VAL 62 HA -0.31 0.01 0.46 -0.75 4.13 3.54 1nr4H1 VAL 62 HB -0.35 0.14 0.14 -0.04 2.12 2.00 1nr4H1 VAL 62 HG13 -1.23 -0.01 -0.14 -0.04 0.97 -0.46 1nr4H1 VAL 62 HG23 -0.60 0.02 -0.02 -0.04 0.95 0.30 1nr4H1 LYS 63 H -0.09 0.53 -0.18 -0.55 8.42 8.13 1nr4H1 LYS 63 HA -0.05 0.02 0.56 -0.75 4.32 4.10 1nr4H1 LYS 63 HB2 -0.01 0.10 0.18 -0.04 1.87 2.10 1nr4H1 LYS 63 HB3 -0.00 -0.04 0.01 -0.04 1.79 1.72 1nr4H1 LYS 63 HG2 -0.04 -0.03 0.03 -0.04 1.46 1.38 1nr4H1 LYS 63 HG3 -0.09 0.03 0.04 -0.04 1.46 1.41 1nr4H1 LYS 63 HD2 -0.04 0.02 -0.09 -0.04 1.69 1.55 1nr4H1 LYS 63 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 1nr4H1 LYS 63 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.88 1nr4H1 LYS 63 HE3 -0.06 0.01 -0.04 -0.04 2.99 2.86 1nr4H1 TYR 64 H 0.12 0.52 -0.14 -0.55 8.29 8.23 1nr4H1 TYR 64 HA -0.01 0.00 0.47 -0.75 4.56 4.27 1nr4H1 TYR 64 HB2 -0.03 -0.04 0.12 -0.04 3.06 3.07 1nr4H1 TYR 64 HB3 -0.04 0.14 0.22 -0.04 2.98 3.26 1nr4H1 TYR 64 HD2 -0.02 0.02 -0.01 -0.04 7.15 7.10 1nr4H1 TYR 64 HE2 -0.00 0.07 -0.03 -0.04 6.85 6.85 1nr4H1 LEU 65 H 0.09 0.53 -0.13 -0.55 8.37 8.31 1nr4H1 LEU 65 HA -0.26 0.05 0.45 -0.75 4.35 3.84 1nr4H1 LEU 65 HB2 0.17 0.05 0.12 -0.04 1.64 1.94 1nr4H1 LEU 65 HB3 0.33 -0.03 -0.06 -0.04 1.64 1.85 1nr4H1 LEU 65 HG 0.26 0.03 -0.01 -0.04 1.64 1.88 1nr4H1 LEU 65 HD13 0.44 -0.06 -0.27 -0.04 0.93 1.00 1nr4H1 LEU 65 HD23 0.12 0.02 -0.25 -0.04 0.89 0.74 1nr4H1 GLN 66 H 0.03 0.64 -0.10 -0.55 8.47 8.50 1nr4H1 GLN 66 HA 0.15 0.01 0.48 -0.75 4.36 4.25 1nr4H1 GLN 66 HB2 0.02 0.08 0.19 -0.04 2.15 2.40 1nr4H1 GLN 66 HB3 0.07 -0.04 0.01 -0.04 2.02 2.02 1nr4H1 GLN 66 HG2 0.30 -0.04 0.03 -0.04 2.40 2.64 1nr4H1 GLN 66 HG3 0.16 0.08 0.04 -0.04 2.39 2.62 1nr4H1 GLN 66 HE21 0.06 -0.04 -0.05 -0.04 6.97 6.90 1nr4H1 GLN 66 HE22 0.31 -0.01 -0.03 -0.04 7.69 7.92 1nr4H1 SER 67 H -0.04 0.59 -0.18 -0.55 8.46 8.28 1nr4H1 SER 67 HA -0.01 0.08 0.46 -0.75 4.49 4.27 1nr4H1 SER 67 HB2 -0.02 0.04 0.10 -0.04 3.95 4.04 1nr4H1 SER 67 HB3 -0.00 -0.08 0.06 -0.04 3.93 3.87 1nr4H1 LEU 68 H -0.20 0.52 -0.09 -0.55 8.37 8.04 1nr4H1 LEU 68 HA -0.11 -0.02 0.52 -0.75 4.35 3.99 1nr4H1 LEU 68 HB2 -0.54 0.14 0.16 -0.04 1.64 1.35 1nr4H1 LEU 68 HB3 -0.18 0.09 0.03 -0.04 1.64 1.54 1nr4H1 LEU 68 HG -0.09 -0.03 0.01 -0.04 1.64 1.49 1nr4H1 LEU 68 HD13 -0.17 -0.03 0.02 -0.04 0.93 0.71 1nr4H1 LEU 68 HD23 -0.21 -0.00 -0.02 -0.04 0.89 0.62 1nr4H1 GLU 69 H -0.04 0.37 -0.25 -0.55 8.60 8.14 1nr4H1 GLU 69 HA -0.01 -0.01 0.49 -0.75 4.29 4.01 1nr4H1 GLU 69 HB2 0.03 0.07 0.15 -0.04 2.09 2.30 1nr4H1 GLU 69 HB3 0.03 0.21 0.09 -0.04 1.99 2.28 1nr4H1 GLU 69 HG2 0.03 -0.04 -0.00 -0.04 2.34 2.29 1nr4H1 GLU 69 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 1nr4H1 ARG 70 H -0.01 0.26 -0.35 -0.55 8.46 7.82 1nr4H1 ARG 70 HA -0.00 0.16 0.12 -0.75 4.34 3.86 1nr4H1 ARG 70 HB2 -0.00 0.15 -0.13 -0.04 1.90 1.88 1nr4H1 ARG 70 HB3 -0.00 -0.11 -0.00 -0.04 1.80 1.64 1nr4H1 ARG 70 HG2 -0.02 0.13 -0.45 -0.04 1.67 1.29 1nr4H1 ARG 70 HG3 -0.01 0.04 -0.21 -0.04 1.67 1.44 1nr4H1 ARG 70 HD2 -0.00 -0.11 -0.02 -0.04 3.22 3.05 1nr4H1 ARG 70 HD3 -0.01 0.00 0.02 -0.04 3.22 3.20