============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 5 1.000 67.695 107.926 131.607 -99.200 -91.000 TYR 10 0.840 63.363 110.098 128.512 -99.200 -91.000 TRP 17 1.040 55.311 103.604 134.003 -99.200 -91.000 TRP6 17 1.020 54.498 101.435 134.560 -99.200 -91.000 TRP 24 1.040 53.741 98.387 144.275 -99.200 -91.000 TRP6 24 1.020 52.480 97.665 142.430 -99.200 -91.000 TRP 34 1.040 48.129 93.155 158.804 -99.200 -91.000 TRP6 34 1.020 49.552 91.711 157.553 -99.200 -91.000 TRP 38 1.040 54.550 102.097 163.676 -99.200 -91.000 TRP6 38 1.020 55.622 100.619 165.259 -99.200 -91.000 TRP 44 1.040 42.579 109.228 162.375 -99.200 -91.000 TRP6 44 1.020 42.753 110.449 164.428 -99.200 -91.000 TYR 47 0.840 34.593 95.398 162.961 -99.200 -91.000 PHE 52 1.000 47.382 97.193 174.342 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sqqK1 MET 1 HA -0.01 -0.08 0.12 -0.75 4.52 3.80 1sqqK1 MET 1 HB2 -0.00 0.01 0.07 -0.04 2.15 2.19 1sqqK1 MET 1 HB3 0.01 0.02 0.11 -0.04 2.03 2.13 1sqqK1 MET 1 HG2 0.01 0.02 0.06 -0.04 2.63 2.68 1sqqK1 MET 1 HG3 -0.00 -0.04 0.05 -0.04 2.56 2.53 1sqqK1 MET 1 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.07 1sqqK1 LEU 2 H -0.00 0.10 0.14 -0.55 8.37 8.07 1sqqK1 LEU 2 HA 0.05 0.19 0.73 -0.75 4.35 4.57 1sqqK1 LEU 2 HB2 0.01 0.01 0.05 -0.04 1.64 1.67 1sqqK1 LEU 2 HB3 0.02 -0.01 0.11 -0.04 1.64 1.72 1sqqK1 LEU 2 HG 0.01 0.09 -0.21 -0.04 1.64 1.49 1sqqK1 LEU 2 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 1sqqK1 LEU 2 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1sqqK1 THR 3 H -0.03 0.09 0.09 -0.55 8.28 7.88 1sqqK1 THR 3 HA -0.02 0.18 -0.21 -0.75 4.39 3.59 1sqqK1 THR 3 HB -0.01 0.01 0.00 -0.04 4.32 4.29 1sqqK1 THR 3 HG23 -0.04 -0.02 0.06 -0.04 1.22 1.18 1sqqK1 ARG 4 H -0.13 0.16 0.10 -0.55 8.46 8.04 1sqqK1 ARG 4 HA -0.26 0.10 0.46 -0.75 4.34 3.88 1sqqK1 ARG 4 HB2 -0.33 0.05 0.08 -0.04 1.90 1.66 1sqqK1 ARG 4 HB3 -0.48 -0.09 -0.02 -0.04 1.80 1.16 1sqqK1 ARG 4 HG2 -2.67 0.02 -0.25 -0.04 1.67 -1.27 1sqqK1 ARG 4 HG3 -0.75 0.01 -0.11 -0.04 1.67 0.78 1sqqK1 ARG 4 HD2 -0.33 0.00 -0.02 -0.04 3.22 2.83 1sqqK1 ARG 4 HD3 -0.51 0.03 -0.06 -0.04 3.22 2.64 1sqqK1 PHE 5 H -0.12 0.14 -0.24 -0.55 8.34 7.56 1sqqK1 PHE 5 HA -1.01 0.13 0.01 -0.75 4.62 3.00 1sqqK1 PHE 5 HB2 -0.20 0.11 0.07 -0.04 3.15 3.08 1sqqK1 PHE 5 HB3 -0.33 0.00 0.15 -0.04 3.06 2.83 1sqqK1 PHE 5 HD2 -0.26 0.02 -0.12 -0.04 7.28 6.88 1sqqK1 PHE 5 HE2 0.01 0.02 -0.07 -0.04 7.38 7.30 1sqqK1 PHE 5 HZ -0.02 0.02 -0.05 -0.04 7.32 7.22 1sqqK1 LEU 6 H -0.18 0.36 -0.29 -0.55 8.37 7.71 1sqqK1 LEU 6 HA 0.02 0.10 0.69 -0.75 4.35 4.40 1sqqK1 LEU 6 HB2 -0.03 0.09 0.05 -0.04 1.64 1.71 1sqqK1 LEU 6 HB3 0.01 0.01 -0.01 -0.04 1.64 1.61 1sqqK1 LEU 6 HG 0.01 0.03 -0.14 -0.04 1.64 1.50 1sqqK1 LEU 6 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 1sqqK1 LEU 6 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.83 1sqqK1 GLY 7 H 0.15 0.19 0.23 -0.55 8.43 8.45 1sqqK1 GLY 7 HA2 0.10 0.16 0.64 -0.51 4.01 4.40 1sqqK1 GLY 7 HA3 0.22 0.10 0.03 -0.51 4.01 3.84 1sqqK1 PRO 8 HA 0.05 0.08 0.41 -0.51 4.44 4.47 1sqqK1 PRO 8 HB2 0.02 0.01 0.12 -0.04 2.28 2.39 1sqqK1 PRO 8 HB3 0.02 0.08 0.10 -0.04 2.02 2.18 1sqqK1 PRO 8 HG2 0.03 0.09 0.11 -0.04 2.03 2.22 1sqqK1 PRO 8 HG3 0.03 0.07 0.12 -0.04 2.03 2.21 1sqqK1 PRO 8 HD2 0.06 0.14 0.22 -0.04 3.68 4.06 1sqqK1 PRO 8 HD3 0.06 0.18 0.24 -0.04 3.65 4.09 1sqqK1 ARG 9 H -0.01 0.16 -0.13 -0.55 8.46 7.93 1sqqK1 ARG 9 HA -0.06 0.10 0.41 -0.75 4.34 4.03 1sqqK1 ARG 9 HB2 -0.12 0.01 0.08 -0.04 1.90 1.83 1sqqK1 ARG 9 HB3 -0.41 0.03 -0.00 -0.04 1.80 1.37 1sqqK1 ARG 9 HG2 -0.20 -0.00 -0.02 -0.04 1.67 1.40 1sqqK1 ARG 9 HG3 -0.11 0.02 0.03 -0.04 1.67 1.57 1sqqK1 ARG 9 HD2 -0.11 0.02 -0.01 -0.04 3.22 3.07 1sqqK1 ARG 9 HD3 -0.29 0.00 -0.04 -0.04 3.22 2.85 1sqqK1 TYR 10 H 0.09 0.15 -0.29 -0.55 8.29 7.69 1sqqK1 TYR 10 HA 0.09 0.07 0.49 -0.75 4.56 4.46 1sqqK1 TYR 10 HB2 0.08 -0.01 0.21 -0.04 3.06 3.29 1sqqK1 TYR 10 HB3 0.10 0.09 0.13 -0.04 2.98 3.26 1sqqK1 TYR 10 HD2 0.12 -0.05 -0.12 -0.04 7.15 7.05 1sqqK1 TYR 10 HE2 0.16 0.02 -0.08 -0.04 6.85 6.92 1sqqK1 ARG 11 H 0.17 0.50 0.07 -0.55 8.46 8.64 1sqqK1 ARG 11 HA 0.10 0.02 0.49 -0.75 4.34 4.19 1sqqK1 ARG 11 HB2 0.08 0.03 0.13 -0.04 1.90 2.10 1sqqK1 ARG 11 HB3 0.05 0.05 0.05 -0.04 1.80 1.91 1sqqK1 ARG 11 HG2 0.05 0.01 0.06 -0.04 1.67 1.75 1sqqK1 ARG 11 HG3 0.07 -0.02 0.07 -0.04 1.67 1.75 1sqqK1 ARG 11 HD2 0.04 0.01 -0.00 -0.04 3.22 3.23 1sqqK1 ARG 11 HD3 0.04 0.02 -0.00 -0.04 3.22 3.23 1sqqK1 GLN 12 H 0.04 0.50 -0.21 -0.55 8.47 8.25 1sqqK1 GLN 12 HA 0.02 -0.01 0.34 -0.75 4.36 3.96 1sqqK1 GLN 12 HB2 -0.01 0.08 0.22 -0.04 2.15 2.41 1sqqK1 GLN 12 HB3 -0.01 -0.03 -0.02 -0.04 2.02 1.93 1sqqK1 GLN 12 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.36 1sqqK1 GLN 12 HG3 0.01 -0.03 0.04 -0.04 2.39 2.37 1sqqK1 GLN 12 HE21 -0.03 -0.06 -0.06 -0.04 6.97 6.79 1sqqK1 GLN 12 HE22 -0.03 0.03 0.00 -0.04 7.69 7.66 1sqqK1 LEU 13 H 0.06 0.45 -0.14 -0.55 8.37 8.19 1sqqK1 LEU 13 HA 0.11 -0.00 0.41 -0.75 4.35 4.12 1sqqK1 LEU 13 HB2 0.08 0.14 0.27 -0.04 1.64 2.09 1sqqK1 LEU 13 HB3 0.20 -0.01 0.04 -0.04 1.64 1.83 1sqqK1 LEU 13 HG 0.03 0.00 0.01 -0.04 1.64 1.64 1sqqK1 LEU 13 HD13 0.16 -0.01 -0.03 -0.04 0.93 1.01 1sqqK1 LEU 13 HD23 0.24 -0.01 0.01 -0.04 0.89 1.08 1sqqK1 ALA 14 H 0.15 0.74 0.09 -0.55 8.40 8.83 1sqqK1 ALA 14 HA 0.16 -0.01 0.45 -0.75 4.34 4.18 1sqqK1 ALA 14 HB3 0.10 0.04 0.11 -0.04 1.41 1.62 1sqqK1 ARG 15 H 0.07 0.43 -0.29 -0.55 8.46 8.11 1sqqK1 ARG 15 HA 0.05 -0.01 0.20 -0.75 4.34 3.83 1sqqK1 ARG 15 HB2 0.02 0.14 0.19 -0.04 1.90 2.22 1sqqK1 ARG 15 HB3 0.01 -0.04 0.06 -0.04 1.80 1.79 1sqqK1 ARG 15 HG2 0.04 -0.06 0.04 -0.04 1.67 1.65 1sqqK1 ARG 15 HG3 0.04 0.16 0.07 -0.04 1.67 1.90 1sqqK1 ARG 15 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.17 1sqqK1 ARG 15 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 1sqqK1 ASN 16 H 0.01 0.45 -0.06 -0.55 8.53 8.38 1sqqK1 ASN 16 HA -0.12 0.01 0.37 -0.75 4.76 4.26 1sqqK1 ASN 16 HB2 -0.14 0.15 0.15 -0.04 2.88 2.99 1sqqK1 ASN 16 HB3 -0.38 -0.06 0.01 -0.04 2.79 2.32 1sqqK1 ASN 16 HD21 -0.07 -0.05 0.00 -0.04 7.03 6.87 1sqqK1 ASN 16 HD22 -0.12 -0.03 0.00 -0.04 7.74 7.55 1sqqK1 TRP 17 H 0.14 0.42 -0.25 -0.55 7.97 7.74 1sqqK1 TRP 17 HA 0.02 0.07 0.83 -0.75 4.62 4.80 1sqqK1 TRP 17 HB2 0.01 0.17 0.10 -0.04 3.23 3.46 1sqqK1 TRP 17 HB3 -0.00 -0.10 0.16 -0.04 3.23 3.24 1sqqK1 TRP 17 HD1 0.00 0.16 -0.02 -0.04 7.22 7.31 1sqqK1 TRP 17 HE1 -0.01 -0.03 -0.02 -0.04 10.20 10.10 1sqqK1 TRP 17 HE3 -0.00 -0.09 0.10 -0.04 7.59 7.55 1sqqK1 TRP 17 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 1sqqK1 TRP 17 HZ3 -0.03 -0.02 0.02 -0.04 7.13 7.05 1sqqK1 TRP 17 HH2 -0.03 -0.01 0.00 -0.04 7.19 7.12 1sqqK1 VAL 18 H 0.10 0.42 -0.22 -0.55 8.24 7.99 1sqqK1 VAL 18 HA 0.14 0.02 0.60 -0.75 4.13 4.13 1sqqK1 VAL 18 HB 0.07 0.12 0.16 -0.04 2.12 2.44 1sqqK1 VAL 18 HG13 0.05 -0.01 -0.00 -0.04 0.97 0.96 1sqqK1 VAL 18 HG23 0.08 -0.02 -0.00 -0.04 0.95 0.97 1sqqK1 PRO 19 HA 0.06 0.02 0.36 -0.51 4.44 4.38 1sqqK1 PRO 19 HB2 0.03 0.05 0.08 -0.04 2.28 2.39 1sqqK1 PRO 19 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 1sqqK1 PRO 19 HG2 -0.01 0.08 0.09 -0.04 2.03 2.15 1sqqK1 PRO 19 HG3 0.02 0.02 0.10 -0.04 2.03 2.12 1sqqK1 PRO 19 HD2 0.01 0.18 0.00 -0.04 3.68 3.83 1sqqK1 PRO 19 HD3 0.03 0.17 0.21 -0.04 3.65 4.02 1sqqK1 THR 20 H 0.16 0.20 -0.48 -0.55 8.28 7.61 1sqqK1 THR 20 HA 0.29 0.02 0.25 -0.75 4.39 4.19 1sqqK1 THR 20 HB 0.49 0.15 0.15 -0.04 4.32 5.06 1sqqK1 THR 20 HG23 0.56 -0.01 -0.04 -0.04 1.22 1.69 1sqqK1 ALA 21 H 0.25 0.63 0.07 -0.55 8.40 8.79 1sqqK1 ALA 21 HA 0.25 -0.01 0.23 -0.75 4.34 4.05 1sqqK1 ALA 21 HB3 0.12 0.02 0.14 -0.04 1.41 1.65 1sqqK1 SER 22 H 0.15 0.46 -0.28 -0.55 8.46 8.24 1sqqK1 SER 22 HA 0.10 0.10 0.96 -0.75 4.49 4.90 1sqqK1 SER 22 HB2 0.06 -0.05 0.07 -0.04 3.95 3.99 1sqqK1 SER 22 HB3 0.07 0.01 0.03 -0.04 3.93 4.00 1sqqK1 LEU 23 H 0.11 0.65 0.15 -0.55 8.37 8.74 1sqqK1 LEU 23 HA -0.01 -0.02 0.66 -0.75 4.35 4.23 1sqqK1 LEU 23 HB2 0.10 0.29 0.28 -0.04 1.64 2.26 1sqqK1 LEU 23 HB3 -0.04 -0.02 0.03 -0.04 1.64 1.57 1sqqK1 LEU 23 HG -0.07 -0.04 0.06 -0.04 1.64 1.55 1sqqK1 LEU 23 HD13 -0.01 -0.02 0.06 -0.04 0.93 0.92 1sqqK1 LEU 23 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 1sqqK1 TRP 24 H 0.34 0.61 -0.12 -0.55 7.97 8.25 1sqqK1 TRP 24 HA 0.02 0.03 0.63 -0.75 4.62 4.56 1sqqK1 TRP 24 HB2 0.04 0.13 0.08 -0.04 3.23 3.44 1sqqK1 TRP 24 HB3 0.02 0.03 -0.07 -0.04 3.23 3.17 1sqqK1 TRP 24 HD1 0.01 -0.02 0.03 -0.04 7.22 7.20 1sqqK1 TRP 24 HE1 0.01 0.00 0.01 -0.04 10.20 10.17 1sqqK1 TRP 24 HE3 0.08 0.16 -0.02 -0.04 7.59 7.77 1sqqK1 TRP 24 HZ2 0.02 -0.00 -0.01 -0.04 7.44 7.41 1sqqK1 TRP 24 HZ3 0.09 -0.01 -0.01 -0.04 7.13 7.15 1sqqK1 TRP 24 HH2 0.05 -0.00 -0.01 -0.04 7.19 7.18 1sqqK1 GLY 25 H 0.15 0.28 -0.29 -0.55 8.43 8.02 1sqqK1 GLY 25 HA2 0.10 0.04 0.59 -0.51 4.01 4.23 1sqqK1 GLY 25 HA3 0.08 0.09 0.34 -0.51 4.01 4.01 1sqqK1 ALA 26 H 0.02 0.56 -0.03 -0.55 8.40 8.41 1sqqK1 ALA 26 HA -0.00 -0.02 0.51 -0.75 4.34 4.07 1sqqK1 ALA 26 HB3 -0.03 0.05 0.16 -0.04 1.41 1.55 1sqqK1 VAL 27 H -0.17 0.60 -0.08 -0.55 8.24 8.05 1sqqK1 VAL 27 HA -0.14 -0.03 0.46 -0.75 4.13 3.67 1sqqK1 VAL 27 HB -0.47 0.11 0.21 -0.04 2.12 1.93 1sqqK1 VAL 27 HG13 -0.20 -0.01 -0.08 -0.04 0.97 0.64 1sqqK1 VAL 27 HG23 -0.46 0.03 0.07 -0.04 0.95 0.54 1sqqK1 GLY 28 H -0.01 0.69 -0.10 -0.55 8.43 8.47 1sqqK1 GLY 28 HA2 0.05 -0.04 0.28 -0.51 4.01 3.79 1sqqK1 GLY 28 HA3 0.06 0.05 0.39 -0.51 4.01 4.01 1sqqK1 ALA 29 H 0.02 0.54 -0.25 -0.55 8.40 8.16 1sqqK1 ALA 29 HA 0.03 -0.00 0.05 -0.75 4.34 3.66 1sqqK1 ALA 29 HB3 0.03 -0.01 0.07 -0.04 1.41 1.47 1sqqK1 VAL 30 H 0.02 0.47 0.14 -0.55 8.24 8.33 1sqqK1 VAL 30 HA 0.07 -0.04 0.50 -0.75 4.13 3.91 1sqqK1 VAL 30 HB -0.02 0.14 0.21 -0.04 2.12 2.41 1sqqK1 VAL 30 HG13 -0.01 -0.02 -0.03 -0.04 0.97 0.88 1sqqK1 VAL 30 HG23 0.01 0.00 0.10 -0.04 0.95 1.02 1sqqK1 GLY 31 H 0.02 0.51 -0.03 -0.55 8.43 8.39 1sqqK1 GLY 31 HA2 0.22 -0.07 0.42 -0.51 4.01 4.06 1sqqK1 GLY 31 HA3 0.09 0.17 0.25 -0.51 4.01 4.00 1sqqK1 LEU 32 H 0.05 0.52 -0.01 -0.55 8.37 8.38 1sqqK1 LEU 32 HA -0.05 0.01 0.52 -0.75 4.35 4.08 1sqqK1 LEU 32 HB2 -0.03 -0.00 0.10 -0.04 1.64 1.67 1sqqK1 LEU 32 HB3 -0.01 0.07 0.17 -0.04 1.64 1.83 1sqqK1 LEU 32 HG -0.23 -0.02 -0.20 -0.04 1.64 1.15 1sqqK1 LEU 32 HD13 -0.18 -0.01 0.01 -0.04 0.93 0.71 1sqqK1 LEU 32 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.77 1sqqK1 VAL 33 H 0.06 0.80 0.04 -0.55 8.24 8.59 1sqqK1 VAL 33 HA 0.05 -0.05 0.50 -0.75 4.13 3.87 1sqqK1 VAL 33 HB 0.12 0.16 0.26 -0.04 2.12 2.63 1sqqK1 VAL 33 HG13 0.18 -0.03 -0.09 -0.04 0.97 1.00 1sqqK1 VAL 33 HG23 0.13 -0.01 0.02 -0.04 0.95 1.06 1sqqK1 TRP 34 H 0.29 0.69 0.10 -0.55 7.97 8.51 1sqqK1 TRP 34 HA 0.04 -0.04 0.39 -0.75 4.62 4.25 1sqqK1 TRP 34 HB2 0.01 -0.05 0.09 -0.04 3.23 3.24 1sqqK1 TRP 34 HB3 -0.01 0.12 0.15 -0.04 3.23 3.45 1sqqK1 TRP 34 HD1 0.03 -0.04 -0.00 -0.04 7.22 7.17 1sqqK1 TRP 34 HE1 0.01 -0.01 -0.04 -0.04 10.20 10.11 1sqqK1 TRP 34 HE3 -0.02 0.12 0.09 -0.04 7.59 7.74 1sqqK1 TRP 34 HZ2 -0.00 -0.02 -0.03 -0.04 7.44 7.35 1sqqK1 TRP 34 HZ3 -0.02 -0.01 0.01 -0.04 7.13 7.07 1sqqK1 TRP 34 HH2 -0.01 -0.02 -0.02 -0.04 7.19 7.11 1sqqK1 ALA 35 H 0.08 0.53 -0.12 -0.55 8.40 8.34 1sqqK1 ALA 35 HA -1.05 -0.01 0.06 -0.75 4.34 2.58 1sqqK1 ALA 35 HB3 -0.22 0.00 0.12 -0.04 1.41 1.27 1sqqK1 THR 36 H -0.24 0.32 -0.39 -0.55 8.28 7.42 1sqqK1 THR 36 HA -0.25 0.16 0.93 -0.75 4.39 4.47 1sqqK1 THR 36 HB -0.99 -0.06 0.07 -0.04 4.32 3.29 1sqqK1 THR 36 HG23 -0.52 -0.03 -0.04 -0.04 1.22 0.59 1sqqK1 ASP 37 H -0.10 0.59 -0.00 -0.55 8.40 8.35 1sqqK1 ASP 37 HA 0.13 0.00 0.33 -0.75 4.63 4.34 1sqqK1 ASP 37 HB2 0.16 0.06 0.41 -0.04 2.71 3.30 1sqqK1 ASP 37 HB3 0.14 -0.12 0.11 -0.04 2.70 2.79 1sqqK1 TRP 38 H 0.31 0.36 -0.02 -0.55 7.97 8.08 1sqqK1 TRP 38 HA 0.01 0.23 0.79 -0.75 4.62 4.89 1sqqK1 TRP 38 HB2 0.02 0.12 0.17 -0.04 3.23 3.50 1sqqK1 TRP 38 HB3 0.02 -0.18 0.20 -0.04 3.23 3.22 1sqqK1 TRP 38 HD1 -0.00 -0.05 0.01 -0.04 7.22 7.14 1sqqK1 TRP 38 HE1 -0.01 -0.00 -0.00 -0.04 10.20 10.15 1sqqK1 TRP 38 HE3 -0.00 0.26 -0.40 -0.04 7.59 7.40 1sqqK1 TRP 38 HZ2 -0.01 -0.02 0.01 -0.04 7.44 7.37 1sqqK1 TRP 38 HZ3 -0.01 0.09 0.03 -0.04 7.13 7.20 1sqqK1 TRP 38 HH2 -0.01 -0.01 0.02 -0.04 7.19 7.14 1sqqK1 ARG 39 H 0.16 0.23 -0.33 -0.55 8.46 7.96 1sqqK1 ARG 39 HA 0.00 0.12 0.25 -0.75 4.34 3.96 1sqqK1 ARG 39 HB2 -0.39 -0.08 0.06 -0.04 1.90 1.45 1sqqK1 ARG 39 HB3 -0.26 0.04 0.06 -0.04 1.80 1.60 1sqqK1 ARG 39 HG2 -0.17 0.00 0.06 -0.04 1.67 1.52 1sqqK1 ARG 39 HG3 -0.01 0.14 0.15 -0.04 1.67 1.91 1sqqK1 ARG 39 HD2 -0.21 0.03 0.08 -0.04 3.22 3.08 1sqqK1 ARG 39 HD3 -0.26 0.18 0.14 -0.04 3.22 3.24 1sqqK1 LEU 40 H -0.24 0.14 -0.15 -0.55 8.37 7.58 1sqqK1 LEU 40 HA -0.10 0.07 0.25 -0.75 4.35 3.81 1sqqK1 LEU 40 HB2 -0.24 -0.02 0.12 -0.04 1.64 1.46 1sqqK1 LEU 40 HB3 -0.10 0.03 0.10 -0.04 1.64 1.63 1sqqK1 LEU 40 HG -0.14 0.02 0.04 -0.04 1.64 1.52 1sqqK1 LEU 40 HD13 -0.18 0.00 0.02 -0.04 0.93 0.73 1sqqK1 LEU 40 HD23 -0.12 0.01 -0.01 -0.04 0.89 0.73 1sqqK1 ILE 41 H 0.06 0.18 -0.08 -0.55 8.25 7.85 1sqqK1 ILE 41 HA -0.04 0.07 0.24 -0.75 4.18 3.69 1sqqK1 ILE 41 HB 0.14 0.07 0.10 -0.04 1.89 2.16 1sqqK1 ILE 41 HG12 0.06 0.02 0.02 -0.04 1.49 1.54 1sqqK1 ILE 41 HG13 0.00 -0.06 -0.01 -0.04 1.21 1.11 1sqqK1 ILE 41 HG23 0.06 -0.01 0.00 -0.04 0.93 0.94 1sqqK1 ILE 41 HD13 0.23 -0.01 0.06 -0.04 0.88 1.12 1sqqK1 LEU 42 H 0.14 0.57 0.10 -0.55 8.37 8.63 1sqqK1 LEU 42 HA 0.17 0.04 0.24 -0.75 4.35 4.05 1sqqK1 LEU 42 HB2 0.17 -0.04 -0.56 -0.04 1.64 1.17 1sqqK1 LEU 42 HB3 0.16 0.00 -0.14 -0.04 1.64 1.62 1sqqK1 LEU 42 HG 0.19 -0.00 -0.19 -0.04 1.64 1.60 1sqqK1 LEU 42 HD13 0.19 -0.03 -0.19 -0.04 0.93 0.87 1sqqK1 LEU 42 HD23 0.17 -0.00 -0.07 -0.04 0.89 0.94 1sqqK1 ASP 43 H 0.13 0.76 -0.00 -0.55 8.40 8.74 1sqqK1 ASP 43 HA 0.13 -0.01 0.50 -0.75 4.63 4.50 1sqqK1 ASP 43 HB2 0.16 0.21 0.09 -0.04 2.71 3.13 1sqqK1 ASP 43 HB3 0.21 -0.03 0.03 -0.04 2.70 2.87 1sqqK1 TRP 44 H 0.38 0.34 -0.44 -0.55 7.97 7.70 1sqqK1 TRP 44 HA 0.02 0.04 0.27 -0.75 4.62 4.20 1sqqK1 TRP 44 HB2 0.03 0.18 0.17 -0.04 3.23 3.57 1sqqK1 TRP 44 HB3 0.04 -0.04 0.06 -0.04 3.23 3.24 1sqqK1 TRP 44 HD1 0.02 -0.03 0.04 -0.04 7.22 7.22 1sqqK1 TRP 44 HE1 0.01 -0.03 0.02 -0.04 10.20 10.16 1sqqK1 TRP 44 HE3 0.01 -0.01 -0.15 -0.04 7.59 7.39 1sqqK1 TRP 44 HZ2 0.01 -0.02 0.00 -0.04 7.44 7.38 1sqqK1 TRP 44 HZ3 -0.00 -0.01 -0.04 -0.04 7.13 7.03 1sqqK1 TRP 44 HH2 0.00 -0.02 -0.01 -0.04 7.19 7.12 1sqqK1 VAL 45 H 0.15 0.33 -0.38 -0.55 8.24 7.79 1sqqK1 VAL 45 HA 0.11 0.17 0.08 -0.75 4.13 3.73 1sqqK1 VAL 45 HB 0.14 0.02 0.19 -0.04 2.12 2.43 1sqqK1 VAL 45 HG13 0.11 -0.04 -0.07 -0.04 0.97 0.93 1sqqK1 VAL 45 HG23 0.19 0.01 -0.03 -0.04 0.95 1.08 1sqqK1 PRO 46 HA -0.00 0.13 -0.16 -0.51 4.44 3.89 1sqqK1 PRO 46 HB2 0.04 0.01 0.03 -0.04 2.28 2.33 1sqqK1 PRO 46 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 1sqqK1 PRO 46 HG2 0.02 0.02 0.10 -0.04 2.03 2.13 1sqqK1 PRO 46 HG3 -0.02 0.15 0.18 -0.04 2.03 2.31 1sqqK1 PRO 46 HD2 0.07 0.05 0.11 -0.04 3.68 3.86 1sqqK1 PRO 46 HD3 0.07 0.13 0.22 -0.04 3.65 4.02 1sqqK1 TYR 47 H 0.17 0.04 0.01 -0.55 8.29 7.96 1sqqK1 TYR 47 HA 0.01 0.22 0.84 -0.75 4.56 4.88 1sqqK1 TYR 47 HB2 0.01 -0.04 0.11 -0.04 3.06 3.10 1sqqK1 TYR 47 HB3 0.03 0.00 0.04 -0.04 2.98 3.01 1sqqK1 TYR 47 HD2 0.01 0.00 -0.01 -0.04 7.15 7.11 1sqqK1 TYR 47 HE2 0.01 -0.00 0.01 -0.04 6.85 6.83 1sqqK1 ILE 48 H 0.12 0.54 0.19 -0.55 8.25 8.55 1sqqK1 ILE 48 HA 0.17 0.05 -0.18 -0.75 4.18 3.47 1sqqK1 ILE 48 HB 0.14 0.05 0.09 -0.04 1.89 2.13 1sqqK1 ILE 48 HG12 0.14 0.02 -0.03 -0.04 1.49 1.58 1sqqK1 ILE 48 HG13 0.18 0.02 -0.08 -0.04 1.21 1.29 1sqqK1 ILE 48 HG23 0.16 0.00 -0.15 -0.04 0.93 0.90 1sqqK1 ILE 48 HD13 0.12 -0.04 -0.01 -0.04 0.88 0.91 1sqqK1 ASN 49 H 0.10 0.23 0.16 -0.55 8.53 8.48 1sqqK1 ASN 49 HA 0.07 0.05 0.42 -0.75 4.76 4.54 1sqqK1 ASN 49 HB2 0.02 -0.08 -0.64 -0.04 2.88 2.13 1sqqK1 ASN 49 HB3 -0.02 0.06 -0.18 -0.04 2.79 2.61 1sqqK1 ASN 49 HD21 -0.05 -0.01 -0.15 -0.04 7.03 6.78 1sqqK1 ASN 49 HD22 -0.04 0.03 -0.16 -0.04 7.74 7.52 1sqqK1 GLY 50 H -0.01 0.37 -0.21 -0.55 8.43 8.03 1sqqK1 GLY 50 HA2 0.02 0.23 0.08 -0.51 4.01 3.82 1sqqK1 GLY 50 HA3 -0.03 0.01 0.26 -0.51 4.01 3.74 1sqqK1 LYS 51 H 0.07 0.27 -0.37 -0.55 8.42 7.83 1sqqK1 LYS 51 HA 0.01 0.19 0.93 -0.75 4.32 4.70 1sqqK1 LYS 51 HB2 0.07 0.08 0.02 -0.04 1.87 2.00 1sqqK1 LYS 51 HB3 0.09 -0.04 0.04 -0.04 1.79 1.83 1sqqK1 LYS 51 HG2 0.00 -0.02 -0.04 -0.04 1.46 1.36 1sqqK1 LYS 51 HG3 -0.00 0.01 0.10 -0.04 1.46 1.53 1sqqK1 LYS 51 HD2 0.07 0.01 -0.02 -0.04 1.69 1.72 1sqqK1 LYS 51 HD3 0.06 -0.02 -0.02 -0.04 1.68 1.67 1sqqK1 LYS 51 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 1sqqK1 LYS 51 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1sqqK1 PHE 52 H 0.19 0.11 0.15 -0.55 8.34 8.24 1sqqK1 PHE 52 HA 0.02 0.24 0.97 -0.75 4.62 5.10 1sqqK1 PHE 52 HB2 0.03 -0.03 0.13 -0.04 3.15 3.24 1sqqK1 PHE 52 HB3 0.02 -0.00 0.08 -0.04 3.06 3.12 1sqqK1 PHE 52 HD2 0.02 -0.00 0.00 -0.04 7.28 7.25 1sqqK1 PHE 52 HE2 0.01 -0.01 0.02 -0.04 7.38 7.36 1sqqK1 PHE 52 HZ 0.01 -0.02 0.02 -0.04 7.32 7.29 1sqqK1 LYS 53 H 0.15 0.27 0.15 -0.55 8.42 8.44 1sqqK1 LYS 53 HA 0.13 0.17 0.42 -0.75 4.32 4.28 1sqqK1 LYS 53 HB2 0.08 0.03 0.12 -0.04 1.87 2.06 1sqqK1 LYS 53 HB3 0.05 0.01 -0.06 -0.04 1.79 1.75 1sqqK1 LYS 53 HG2 0.06 0.04 -0.08 -0.04 1.46 1.44 1sqqK1 LYS 53 HG3 0.07 -0.07 -0.14 -0.04 1.46 1.28 1sqqK1 LYS 53 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 1sqqK1 LYS 53 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1sqqK1 LYS 53 HE2 -0.11 -0.00 -0.03 -0.04 2.99 2.81 1sqqK1 LYS 53 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.86 1sqqK1 LYS 54 H 0.04 0.14 0.02 -0.55 8.42 8.06 1sqqK1 LYS 54 HA 0.03 0.18 -0.66 -0.75 4.32 3.11 1sqqK1 LYS 54 HB2 0.02 0.04 -0.05 -0.04 1.87 1.84 1sqqK1 LYS 54 HB3 0.07 0.26 0.11 -0.04 1.79 2.18 1sqqK1 LYS 54 HG2 0.05 -0.02 0.07 -0.04 1.46 1.52 1sqqK1 LYS 54 HG3 0.02 -0.02 0.05 -0.04 1.46 1.48 1sqqK1 LYS 54 HD2 0.02 0.03 0.00 -0.04 1.69 1.71 1sqqK1 LYS 54 HD3 0.04 0.00 0.02 -0.04 1.68 1.70 1sqqK1 LYS 54 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1sqqK1 LYS 54 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97