Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 3.96 103 0.0158 0.63 3 5.0 0.31 0 0.1714 0.91 0 0.4346 2.79 2 4.09 104 0.0155 0.46 5 5.1 0.34 1 0.7841 5.17 0 0.5948 3.03 3 4.09 99 0.0154 0.58 4 6.2 0.29 0 0.5689 3.37 0 0.5457 4.18 4 4.14 110 0.0164 0.49 4 4.8 0.32 0 0.5085 3.28 0 0.3036 2.32 5 4.21 96 0.0161 0.60 4 6.0 0.31 0 0.3328 1.92 0 0.3741 2.32 6 4.20 103 0.0162 0.63 3 5.6 0.33 0 0.5991 4.01 0 0.5281 3.40 7 4.27 110 0.0149 0.54 6 7.4 0.31 0 0.1944 1.07 0 0.6065 3.80 8 4.46 117 0.0162 0.45 5 5.8 0.36 0 0.5111 2.78 0 0.2773 1.55 9 4.42 106 0.0159 0.45 5 6.4 0.37 0 0.3869 2.20 0 0.3773 2.59 10 4.46 107 0.0165 0.50 4 5.8 0.36 0 0.6481 3.25 0 0.3902 1.79 11 4.50 122 0.0170 0.50 4 5.9 0.32 0 0.0548 0.35 0 0.2771 1.70 12 4.61 118 0.0175 0.60 2 5.3 0.31 0 0.6977 3.98 0 0.6875 4.04 13 4.59 113 0.0168 0.57 4 6.2 0.32 0 0.6372 4.60 0 0.7566 4.62 14 4.61 107 0.0154 0.48 4 7.3 0.41 0 0.2275 1.33 0 0.5611 3.79 15 4.62 102 0.0175 0.62 3 5.2 0.31 0 0.4525 2.11 0 0.6134 3.47 16 4.68 95 0.0158 0.57 4 8.0 0.30 0 0.4588 3.12 0 0.4458 2.98 17 4.63 107 0.0160 0.59 3 6.9 0.31 0 0.7140 4.25 1 0.8533 5.67 18 4.67 109 0.0165 0.50 3 5.8 0.38 0 0.8602 4.77 0 0.6040 3.88 19 4.71 116 0.0148 0.50 6 8.3 0.44 0 0.3441 1.93 0 0.2150 1.49 20 4.72 98 0.0170 0.73 6 6.4 0.32 0 0.6642 3.42 0 0.3657 1.94 Ave 4.43 107 0.0162 0.55 4 6.2 0.34 0 0.4908 2.89 0 0.4906 3.07 +/- 0.24 7 0.0007 0.07 1 0.9 0.04 0 0.2144 1.34 0 0.1676 1.10 Min 3.96 95 0.0148 0.45 2 4.8 0.29 0 0.0548 0.35 0 0.2150 1.49 Max 4.72 122 0.0175 0.73 6 8.3 0.44 1 0.8602 5.17 1 0.8533 5.67 Cut 0.02 0.20 5.00 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA MET 11 - H SER 12 3.40 6 0.05 0.17 + + *+ ++ peak 3349 Upper HA MET 11 - QD2 LEU 43 4.14 8 0.03 0.25 + +++ ++ *+ peak 4847 QD2 LEU 43 - HA THR 44 Upper HB2 SER 12 - QG2 VAL 16 3.88 8 0.03 0.10 + ++*+ + + + peak 3726 HA HIS 13 - QG2 VAL 16 QG2 VAL 16 - HA LYS 22 HA LYS 22 - QG1 VAL 48 QG2 VAL 16 - HA PRO 32 QG2 VAL 16 - HA ASN 40 HA ASN 40 - QG1 VAL 48 HA PRO 32 - H ARG 34 Upper H THR 14 - QG2 THR 14 3.71 11 0.03 0.06 +++++*+ + ++ + peak 505 Upper HA THR 14 - HB ILE 17 3.40 8 0.02 0.08 +++ + * + ++ peak 956 HA THR 14 - HG LEU 41 HA ILE 17 - H ARG 21 Upper HB THR 14 - HB2 GLN 15 4.61 7 0.03 0.14 +*+ ++ + + peak 4006 HB THR 14 - HG3 GLN 15 Upper H GLN 15 - HG2 GLN 15 4.35 11 0.08 0.28 + +++ +++* ++ + peak 1168 Upper H GLN 15 - HG3 GLN 15 3.99 12 0.11 0.41 + +++ ++++* ++ + peak 1176 Upper H GLN 15 - QG1 VAL 16 4.65 7 0.03 0.15 + ++ +* ++ peak 4016 H GLN 15 - QG2 VAL 16 Upper HA GLN 15 - HG LEU 29 4.51 6 0.01 0.04 ++ + *++ peak 4829 HG LEU 29 - HD3 PRO 32 HG LEU 29 - HA ARG 34 H PHE 23 - HB2 ARG 34 H SER 30 - HB2 ARG 34 Upper HG2 GLN 15 - H VAL 16 4.30 8 0.06 0.31 + + ++++ *+ peak 3363 Upper HG2 GLN 15 - HB3 LEU 41 3.90 7 0.03 0.17 + + *+ + + + peak 984 HG2 GLU 18 - HB3 LEU 41 H ARG 34 - H HIS 36 Upper HG3 GLN 15 - HE22 GLN 15 3.97 8 0.05 0.13 + * +++ + ++ peak 416 Upper HE21 GLN 15 - HG LEU 41 3.61 6 0.01 0.07 + * ++++ peak 4778 HE21 GLN 15 - HB2 LYS 42 HE2 LYS 22 - QD2 LEU 29 Upper H VAL 16 - QG2 VAL 16 3.13 20 0.20 0.28 ++*+++++++++++++++++ peak 1194 Upper H VAL 16 - QD1 ILE 17 5.21 8 0.02 0.09 ++++ * + + + peak 4083 Upper HA VAL 16 - QD1 ILE 17 4.93 12 0.03 0.09 +++ ++++ + + *++ peak 4080 QD1 ILE 17 - HD2 ARG 21 QD1 ILE 17 - HD3 ARG 21 Upper HB VAL 16 - H ILE 17 3.31 18 0.11 0.18 ++*++ +++++++++++++ peak 29 H HIS 36 - HG3 GLU 45 Upper QG1 VAL 16 - HD1 TRP 51 3.65 10 0.02 0.09 + + *++ + + + ++ peak 4634 QG2 VAL 16 - HD1 TRP 51 H GLU 18 - QE PHE 23 QE PHE 23 - QE PHE 52 QE PHE 23 - H TYR 57 Upper QG1 VAL 16 - HE1 TRP 51 3.10 8 0.04 0.14 + + +++ * ++ peak 4377 HB2 LEU 19 - QD1 LEU 37 QD1 LEU 37 - QD1 LEU 41 Upper QG2 VAL 16 - HA ILE 17 4.65 20 0.22 0.51 +++++++++++++++++++* peak 4763 Upper H ILE 17 - QG2 ILE 17 3.38 20 0.38 0.40 ++++++++*+++++++++++ peak 522 Upper H ILE 17 - HG13 ILE 17 3.23 6 0.02 0.14 ++ + * + + peak 524 Upper H ILE 17 - HB3 ASN 40 3.27 20 0.13 0.19 ++++++++++*+++++++++ peak 2087 H LYS 22 - HB3 ASN 40 H ASN 40 - HB3 ASN 40 Upper HB ILE 17 - H LYS 22 4.34 9 0.08 0.29 + +++* + + ++ peak 62 HG2 ARG 21 - H LYS 22 H LYS 22 - HB3 ARG 34 H LYS 22 - HG LEU 41 Upper HG12 ILE 17 - H GLU 18 4.77 6 0.02 0.08 * +++ + + peak 3372 HG12 ILE 17 - H TYR 57 Upper HG13 ILE 17 - H GLU 18 4.76 10 0.04 0.14 *+ + ++++ +++ peak 3373 HG13 ILE 17 - H TYR 57 Upper HA GLU 18 - QD PHE 23 3.73 6 0.02 0.12 + + + + + * peak 4452 HA GLU 20 - QD PHE 23 QD PHE 23 - HB3 SER 30 QD PHE 23 - HA ALA 31 QG2 THR 14 - QD2 LEU 41 QD2 LEU 41 - HB2 LEU 43 Upper HG3 GLU 18 - HH2 TRP 51 3.30 7 0.03 0.12 + + + +* ++ peak 4064 HG3 GLU 20 - HH2 TRP 51 HH2 TRP 51 - HD2 ARG 55 QG2 VAL 16 - HB2 ARG 21 QG2 VAL 16 - HB3 ARG 21 QG2 VAL 16 - HD3 LYS 22 HD3 LYS 22 - QG1 VAL 48 HB2 ARG 34 - QG1 VAL 48 QG2 VAL 16 - HD3 ARG 55 Upper HA LEU 19 - HG3 ARG 34 3.55 8 0.02 0.06 ++ ++ + ++ * peak 3722 HG3 ARG 34 - HA GLU 45 HG3 ARG 34 - HA VAL 48 HA GLU 18 - HB2 ARG 34 HA GLU 20 - HB2 ARG 34 HB3 SER 30 - HB2 ARG 34 HA ALA 31 - HB2 ARG 34 Upper HA LEU 19 - HG3 ARG 34 3.98 7 0.02 0.09 + +++ * + + peak 4634 HG3 ARG 34 - HA GLU 45 HG3 ARG 34 - HA VAL 48 H GLU 18 - QE PHE 23 QE PHE 23 - QE PHE 52 QE PHE 23 - H TYR 57 Upper HB2 LEU 19 - H LEU 41 3.74 20 0.34 0.50 ++++++++++*+++++++++ peak 670 HG LEU 29 - H LEU 41 H LEU 41 - QD1 LEU 41 Upper HG LEU 19 - HB3 GLN 47 4.47 8 0.02 0.06 + ++ * + +++ peak 4553 HD2 LYS 27 - HB3 GLN 47 HB2 LEU 29 - HB3 GLN 47 HB2 LEU 43 - HB3 GLN 47 QG2 THR 46 - HB3 GLN 47 Upper QD2 LEU 19 - HD3 ARG 34 3.34 7 0.02 0.05 + + * +++ + peak 4484 QD2 LEU 19 - HB3 TRP 51 QD2 LEU 19 - HB2 PHE 52 HB2 ARG 21 - QD2 LEU 43 HB3 ARG 21 - QD2 LEU 43 HD3 LYS 22 - QD2 LEU 43 HB2 ARG 34 - QD2 LEU 43 Upper H GLU 20 - HB2 GLU 20 3.38 8 0.08 0.21 +++ + +* + + peak 541 H GLU 20 - HB2 GLN 53 Upper H GLU 20 - HB3 GLU 20 3.49 12 0.04 0.11 ++ ++ + + ++*+++ peak 542 H GLU 20 - HB2 LYS 22 H GLU 20 - HB2 GLU 45 H GLU 20 - HB3 GLU 45 Upper HB3 GLU 20 - H ARG 21 3.57 8 0.05 0.19 ++ + *+ ++ + peak 55 H ARG 21 - HB2 LYS 22 Upper HG2 GLU 20 - H ARG 21 4.44 11 0.03 0.09 + + + ++ +* ++++ peak 56 H ARG 21 - HG2 GLN 53 H ARG 21 - HB2 ASN 54 Upper HG2 GLU 20 - H GLN 53 3.94 19 0.14 0.28 +++++++*++ +++++++++ peak 752 HG3 GLU 20 - H GLN 53 H GLN 53 - HG2 GLN 53 Upper H ARG 21 - HB3 LYS 42 3.99 16 0.06 0.10 +++++++ ++ ++++++* peak 3500 H ARG 21 - HB2 GLN 53 HB3 LYS 42 - H LEU 43 Upper HA ARG 21 - HD2 ARG 21 4.21 9 0.04 0.14 + + + +++* ++ peak 1354 Upper HA ARG 21 - HB3 ASN 40 3.78 14 0.04 0.08 ++*++ + ++++++ ++ peak 3762 HA GLU 33 - HB3 ASN 40 HA LEU 37 - HB3 ASN 40 HA LYS 39 - HB3 ASN 40 HB3 ASN 40 - HB THR 46 Upper HA ARG 21 - HD22 ASN 40 4.96 9 0.02 0.06 + ++ + ++ ++ * peak 4432 HA GLU 33 - HD22 ASN 40 HA LEU 37 - HD22 ASN 40 HA LYS 39 - HD22 ASN 40 Upper HB2 ARG 21 - HB2 TRP 51 4.57 10 0.07 0.20 *+ + + + +++ ++ peak 4612 HB3 ARG 21 - HB2 TRP 51 HD3 LYS 22 - HB2 TRP 51 HB2 ARG 34 - HB2 TRP 51 HB2 LYS 39 - HB2 TRP 51 HB3 LYS 39 - HB2 TRP 51 HB ILE 50 - HB2 TRP 51 HB2 TRP 51 - HD3 ARG 55 Upper HB2 ARG 21 - HD1 TRP 51 4.19 16 0.08 0.23 ++++++++ + + +++++* peak 4615 HB3 ARG 21 - HD1 TRP 51 HD3 LYS 22 - HD1 TRP 51 HB2 ARG 34 - HD1 TRP 51 HB ILE 50 - HD1 TRP 51 HD1 TRP 51 - HD3 ARG 55 Upper HG2 ARG 21 - HA LEU 37 3.66 7 0.02 0.10 + + ++* + + peak 3770 HB2 GLU 33 - HA LEU 37 HB3 ARG 34 - HA LEU 37 HA LEU 37 - HG LEU 41 HA LEU 37 - HB2 LYS 42 HA LEU 37 - HB3 LYS 49 HA GLU 33 - H LEU 37 H LEU 37 - HA LYS 39 HA GLU 33 - H LEU 41 HA LYS 39 - H LEU 41 HA LYS 39 - H GLN 47 Upper HG2 ARG 21 - HB2 ASN 40 4.53 9 0.18 0.45 + + +*++ + ++ peak 4425 HB2 GLU 33 - HB2 ASN 40 HB3 ARG 34 - HB2 ASN 40 HB2 ASN 40 - HG LEU 41 Upper HG2 ARG 21 - HB3 ASN 40 4.42 9 0.13 0.32 + + ++*+ + ++ peak 4428 HB2 GLU 33 - HB3 ASN 40 HB3 ARG 34 - HB3 ASN 40 HB3 ASN 40 - HG LEU 41 HB3 ASN 40 - HB2 LYS 42 Upper HG2 ARG 21 - H LEU 41 3.45 9 0.08 0.26 + + +*++ + ++ peak 668 H LEU 41 - HG LEU 41 H LEU 41 - HB2 LYS 42 Upper HG3 ARG 21 - H ALA 35 4.37 10 0.02 0.09 +++ + + + +*++ peak 144 QB ALA 31 - H ALA 35 HG3 ARG 34 - H ALA 35 H ALA 35 - HG LEU 37 H ALA 35 - HB3 LEU 43 Upper H LYS 22 - HG2 LYS 22 4.17 13 0.11 0.30 + + ++ ++++ ++* + + peak 557 H LYS 22 - HB3 LEU 37 Upper H LYS 22 - HG3 LYS 22 4.13 11 0.14 0.42 + + + +++* +++ + peak 558 H LYS 22 - HB2 LEU 37 H LYS 22 - HG13 ILE 50 Upper HA LYS 22 - QD2 LEU 37 4.07 20 0.12 0.22 ++++++++++++*+++++++ peak 4317 HA LYS 22 - QG2 VAL 48 HA LYS 22 - QG2 ILE 50 QG2 THR 14 - HA ARG 34 HA ARG 34 - HB2 LEU 43 Upper HB3 LYS 22 - H GLN 53 4.17 19 0.22 0.34 +++++*++++ +++++++++ peak 753 H GLN 53 - HG3 GLN 53 Upper HG2 LYS 22 - QD TYR 57 3.92 13 0.04 0.11 +*++ + ++++ ++ ++ peak 4717 HG3 LYS 22 - QD TYR 57 HB2 ARG 56 - QD TYR 57 QD TYR 57 - HB3 LYS 58 Upper HD2 LYS 22 - QD TYR 57 4.34 20 0.11 0.24 ++++++++++++++*+++++ peak 4716 QD TYR 57 - HB2 LYS 58 Upper HD3 LYS 22 - HB3 TRP 51 4.17 6 0.02 0.09 + + ++* + peak 4614 HB2 ARG 34 - HB3 TRP 51 HB2 LYS 39 - HB3 TRP 51 HB3 LYS 39 - HB3 TRP 51 HB ILE 50 - HB3 TRP 51 Upper HE3 LYS 22 - QD1 ILE 50 4.72 6 0.02 0.13 + + ++ *+ peak 4604 HE2 LYS 49 - QD1 ILE 50 HE3 LYS 49 - QD1 ILE 50 Upper QD PHE 23 - HZ PHE 23 3.30 14 0.06 0.14 +++++++ ++++ +* + peak 4544 QD PHE 23 - HE3 TRP 51 Upper HA HIS 25 - HB2 GLN 26 4.42 20 0.11 0.32 ++++++++++++++++*+++ peak 4187 HA HIS 25 - HB3 GLN 26 Upper HA HIS 25 - HG2 GLN 26 5.19 6 0.02 0.10 + + + +* + peak 4189 HA HIS 25 - HG3 GLN 26 Upper HB2 GLN 26 - QD2 LEU 29 3.93 7 0.02 0.06 + +++ *+ + peak 4535 HB3 GLN 26 - QD2 LEU 29 HG2 ARG 34 - HA THR 46 QB ALA 38 - HA THR 46 HG2 LYS 42 - HA THR 46 HG3 LYS 42 - HA THR 46 Upper HG2 GLN 26 - HB3 LYS 27 4.94 12 0.03 0.13 +++++ + + +* +++ peak 4858 HG3 GLN 26 - HB3 LYS 27 Upper H LYS 27 - HG3 LYS 27 3.43 11 0.03 0.11 + +++++ +*+ ++ peak 591 Upper H LYS 27 - QD TYR 28 4.00 8 0.02 0.09 +* + ++ + + + peak 4663 Upper HD2 LYS 27 - H THR 46 3.73 17 0.04 0.05 ++++++ +++*++++++ + peak 701 H THR 46 - QG2 THR 46 Upper QD2 LEU 29 - H ARG 34 3.84 12 0.02 0.09 ++ ++++++ + + * + peak 4452 QG2 THR 14 - QD2 LEU 41 QD2 LEU 41 - HB2 LEU 43 Upper HA ALA 31 - HD3 PRO 32 3.88 19 0.17 0.19 ++++++++++ ++++*++++ peak 4293 Upper QB ALA 31 - H ARG 34 3.89 20 0.13 0.18 +++++*++++++++++++++ peak 627 H ARG 34 - HG3 ARG 34 H ARG 34 - HG LEU 37 Upper HB2 PRO 32 - H GLU 33 3.96 7 0.02 0.19 + + *+ + ++ peak 127 Upper HA GLU 33 - H ALA 35 3.98 7 0.02 0.07 + + ++ * ++ peak 3823 H ALA 35 - HA LYS 39 HA GLU 33 - H THR 46 HA LYS 39 - H THR 46 H LEU 37 - HA GLN 53 HA GLN 53 - H ARG 55 Upper HG3 GLU 33 - H ARG 34 4.44 8 0.04 0.28 * ++ + + + + + peak 138 H ARG 34 - HB3 GLN 53 Upper HB2 ARG 34 - H ALA 38 4.38 15 0.05 0.20 + ++++ +++++++ +*+ peak 4399 H ALA 38 - HB2 LYS 39 H ALA 38 - HB3 LYS 39 Upper HG2 ARG 34 - QB ALA 35 3.80 16 0.05 0.11 ++*+++ +++++++ + + + peak 4364 QB ALA 35 - QB ALA 38 Upper HG2 ARG 34 - HB3 LEU 41 4.50 10 0.02 0.07 + ++++ ++++* peak 4461 QB ALA 38 - HB3 LEU 41 HB3 LEU 41 - HG2 LYS 42 HB3 LEU 41 - HG3 LYS 42 Upper HG3 ARG 34 - HA THR 46 4.44 14 0.04 0.10 + ++++++* +++++ + peak 4284 HA THR 46 - HG2 LYS 49 HA THR 46 - HG3 ARG 61 QB ALA 31 - H ALA 35 QB ALA 31 - H THR 46 QB ALA 31 - H LEU 68 Upper H ALA 35 - HB2 GLU 45 4.09 7 0.02 0.11 + + + *+ + + peak 4023 H ALA 35 - HB3 GLU 45 H ALA 35 - HG3 GLU 45 HB3 GLN 15 - QD1 LEU 43 HB3 GLN 15 - HB2 ARG 55 Upper H ALA 35 - HB2 GLU 45 3.80 8 0.02 0.05 ++ + ++ *+ + peak 943 H ALA 35 - HB3 GLU 45 H ALA 35 - HG3 GLU 45 HA ILE 17 - H LEU 19 Upper HA ALA 35 - H LEU 37 3.56 7 0.01 0.07 * + ++ + + + peak 3740 HA ALA 35 - H LEU 41 HA ALA 35 - H GLN 47 HG3 LYS 22 - HA ARG 34 HA ARG 34 - HB2 LEU 37 Upper HA ALA 35 - H LEU 41 4.51 19 0.07 0.13 +++*+++++++++++++ ++ peak 4441 H LEU 41 - HA LYS 42 H LEU 41 - HA GLN 47 Upper HA HIS 36 - H ALA 38 3.68 20 0.16 0.26 +++++++++++++++++++* peak 3843 H ALA 38 - HA LEU 41 H ALA 38 - HA LYS 49 HA ARG 21 - H LYS 39 H LYS 39 - HA ARG 56 HA ARG 56 - H LYS 58 Upper HA HIS 36 - H ALA 38 4.20 15 0.04 0.10 ++++ + ++++++++ *+ peak 932 H VAL 16 - H GLU 18 H VAL 16 - QE PHE 52 H VAL 16 - H TYR 57 Upper HA HIS 36 - HB2 LYS 39 3.38 11 0.03 0.11 ++ + ++ ++++*+ peak 4437 HA HIS 36 - HB3 LYS 39 H GLU 18 - QD2 LEU 41 QD2 LEU 41 - QE PHE 52 Upper HA HIS 36 - HE2 LYS 39 3.69 10 0.05 0.19 + ++ +*++ + ++ peak 2462 HA LYS 49 - HE2 LYS 49 HA LYS 49 - HE3 LYS 49 Upper HB2 HIS 36 - HA LEU 37 3.75 20 0.08 0.12 +++++++++++*++++++++ peak 3736 HB3 HIS 36 - HA LEU 37 HB2 HIS 36 - HA LYS 39 HB3 HIS 36 - HA LYS 39 Upper H LEU 37 - HG LEU 37 3.93 18 0.19 0.26 ++++++++++* +++ ++++ peak 642 H LEU 37 - HG3 LYS 39 Upper H LEU 37 - QD1 LEU 37 3.87 20 0.17 0.28 +++++++*++++++++++++ peak 644 Upper H LEU 37 - QD2 LEU 37 3.90 18 0.24 0.35 ++*++++++++ +++ ++++ peak 643 Upper H LEU 37 - H ASN 40 2.40 20 0.11 0.19 ++++++++++*+++++++++ peak 890 H ASN 40 - H LEU 41 Upper HA LEU 37 - QD2 LEU 37 3.49 14 0.24 0.40 +++ +++++ + + * +++ peak 1942 Upper HB2 LEU 37 - HG LEU 37 2.99 10 0.02 0.03 + +*+ + + + +++ peak 1960 Upper HG LEU 37 - H ALA 38 4.06 6 0.05 0.30 + + + + * + peak 159 H ALA 38 - HG3 LYS 39 Upper QD1 LEU 37 - H LYS 39 3.23 9 0.04 0.20 +++ + + +* + + peak 4646 H LYS 39 - QG2 VAL 48 QE PHE 23 - HB3 LEU 29 QE PHE 23 - HG3 ARG 56 QE PHE 23 - HG3 LYS 58 Upper QD2 LEU 37 - H ALA 38 3.77 20 0.27 0.42 +++++++++*++++++++++ peak 160 H ALA 38 - QG2 ILE 50 Upper H LYS 39 - HG2 LYS 39 4.11 10 0.04 0.28 ++ ++ *+ + + ++ peak 652 H LYS 39 - HB3 LEU 41 Upper H LYS 39 - H LEU 41 4.08 6 0.02 0.11 + + * + ++ peak 4060 H LEU 41 - HE22 GLN 47 H LEU 41 - H VAL 48 H LEU 41 - H LYS 58 QG1 VAL 16 - HB2 ARG 21 QG1 VAL 16 - HB3 ARG 21 QG1 VAL 16 - HD3 LYS 22 QG1 VAL 16 - HD3 ARG 55 Upper HA LYS 39 - HG3 LYS 39 3.51 20 0.24 0.32 +++++++++++++*++++++ peak 1990 Upper HA LYS 39 - HD2 LYS 39 3.87 20 0.39 0.51 ++++*+++++++++++++++ peak 1992 HA LYS 39 - HD3 LYS 39 Upper HA LYS 39 - HE2 LYS 39 4.91 16 0.10 0.19 *++++++++ ++++ +++ peak 2066 HA LYS 39 - HE3 LYS 39 Upper HB2 LYS 39 - H ASN 40 3.05 20 0.28 0.39 +++++++++++++++++*++ peak 168 HB3 LYS 39 - H ASN 40 Upper HB2 LYS 39 - HA ASN 40 4.62 17 0.04 0.07 ++++ +++*+++++ ++++ peak 4422 HB3 LYS 39 - HA ASN 40 Upper H ASN 40 - HB3 ASN 40 3.28 20 0.12 0.18 ++++++++++*+++++++++ peak 661 Upper H ASN 40 - HD22 ASN 40 4.64 15 0.04 0.08 + ++*++ ++++++++ + peak 385 Upper HA LEU 41 - QD1 LEU 41 2.95 11 0.32 0.63 + + +*+ ++ +++ + peak 2099 Upper QD1 LEU 41 - H LYS 42 4.66 20 0.52 0.73 +++++++++++++++++++* peak 187 Upper HB2 LYS 42 - H LEU 43 4.46 17 0.07 0.10 +++ ++++++ ++*+++++ peak 190 Upper HB3 LYS 42 - H GLN 47 4.53 20 0.07 0.14 ++++++++++++++*+++++ peak 4541 H GLN 47 - HB VAL 48 H GLN 47 - HB2 GLN 53 Upper H GLN 47 - HB3 GLN 47 3.59 13 0.02 0.03 +++ + + ++*+ +++ + peak 705 Upper HA GLN 47 - HG2 GLN 47 3.38 14 0.04 0.08 +++*+ +++++ ++ ++ peak 2325 Upper HA GLN 47 - HE21 GLN 47 5.04 7 0.01 0.04 + + + + + *+ peak 2327 Upper HG2 GLN 47 - H VAL 48 4.02 19 0.09 0.28 +++++* +++++++++++++ peak 223 Upper H LYS 49 - HD2 LYS 49 4.29 15 0.05 0.12 + ++++++++*+++ + + peak 722 H LYS 49 - HD3 LYS 49 Upper HB2 LYS 49 - HB ILE 50 4.90 10 0.02 0.12 +++ +++ ++* + peak 4609 Upper HA ILE 50 - QD1 ILE 50 3.63 11 0.07 0.19 + + + + ++++ *++ peak 2477 Upper H TRP 51 - HE3 TRP 51 4.98 16 0.05 0.12 ++++ +*++++++++ ++ peak 737 Upper HA TRP 51 - QD PHE 52 4.56 20 0.17 0.29 +++++++++++++++++++* peak 4729 Upper HA GLN 53 - HA ASN 54 4.46 20 0.34 0.37 ++++*+++++++++++++++ peak 4663 Upper HB3 GLN 53 - H ASN 54 3.62 19 0.15 0.22 +++++++++* +++++++++ peak 268 Upper HB3 GLN 53 - H ARG 56 3.95 9 0.05 0.32 + + + + ++ + +* peak 774 H ARG 56 - HG2 ARG 56 Upper H ASN 54 - HB2 ASN 54 3.47 17 0.04 0.10 ++++++++++ +++*+++ peak 758 Upper H ARG 56 - HG3 ARG 56 4.26 11 0.05 0.33 ++++ + + + + * ++ peak 775 Upper H TYR 57 - QD TYR 57 4.04 12 0.06 0.16 +*+ +++ + ++ + + + peak 783 Upper HA TYR 57 - QD TYR 57 3.01 20 0.10 0.17 ++++++++++++++*+++++ peak 4614 Upper HB3 TYR 57 - H LYS 58 4.08 12 0.05 0.14 + ++ ++ + +*++ ++ peak 298 Upper H LYS 58 - HB2 LYS 58 3.56 15 0.04 0.09 +++++++*++++ + ++ peak 786 Upper HA LYS 58 - H THR 59 3.50 6 0.02 0.07 + + +* ++ peak 302 Upper HA LYS 58 - HA THR 59 4.44 17 0.08 0.35 ++++++++ +*++++ +++ peak 4678 HA LYS 58 - HB THR 59 Upper H THR 59 - QG2 THR 59 3.65 7 0.04 0.24 *+ + ++ + + peak 797 Upper HA THR 59 - QG2 THR 59 3.11 6 0.02 0.10 +++ + +* peak 2916 VdW CG1 VAL 16 - C VAL 16 2.90 20 0.31 0.33 +++++*++++++++++++++ VdW N ALA 31 - HD2 PRO 32 2.45 19 0.25 0.30 +++++++++++ +++*++++ VdW CB ALA 31 - CD PRO 32 3.20 13 0.21 0.28 ++++++ ++ *+ + + + VdW N LEU 41 - CD2 LEU 41 3.05 10 0.22 0.44 + + +++++ + +* 129 violated distance restraints. 4 violated van der Waals restraints. 0 violated angle restraints. 0 violated residual dipolar coupling restraints. RDC statistics: Orientation 1: Correlation coefficient : 0.977 +/- 0.003 (0.969..0.984, best in conformer 4) Q = rms(Dcalc-Dobs)/rms(Dobs): 20.832 +/- 1.505 % (17.544..23.853) Q normalized by tensor : 17.177 +/- 1.173 % (14.661..19.506) Alignment tensor magnitude : 13.521 +/- 0.209 Hz (13.180..13.956, best 13.315; input 13.315) Alignment tensor rhombicity : 0.308 +/- 0.025 (0.263..0.356, best 0.319; input 0.319) Orientation 2: Correlation coefficient : 0.953 +/- 0.009 (0.933..0.966, best in conformer 11) Q = rms(Dcalc-Dobs)/rms(Dobs): 29.000 +/- 2.712 % (25.124..34.451) Q normalized by tensor : 22.932 +/- 1.919 % (20.333..26.013) Alignment tensor magnitude : -1.216 +/- 0.046 Hz (-1.153..-1.313, best -1.177; input -1.177) Alignment tensor rhombicity : 0.413 +/- 0.034 (0.357..0.481, best 0.449; input 0.449) RMSDs for residues 12..66: Average backbone RMSD to mean : 2.97 +/- 0.54 A (1.78..3.70 A; 20 structures) Average heavy atom RMSD to mean : 3.23 +/- 0.49 A (2.12..3.87 A; 20 structures)